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[(6aR,10aR)-1-[(tert-butyldimethylsilyl)oxy]-6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-9-yl]methyl acetate
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ChemBase ID:
163317
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Molecular Formular:
C29H46O4Si
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Molecular Mass:
486.75864
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Monoisotopic Mass:
486.31653648
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SMILES and InChIs
SMILES:
C1(=C[C@@H]2[C@@H](CC1)C(Oc1c2c(cc(c1)CCCCC)O[Si](C(C)(C)C)(C)C)(C)C)COC(=O)C
Canonical SMILES:
CCCCCc1cc2OC(C)(C)[C@H]3[C@H](c2c(c1)O[Si](C(C)(C)C)(C)C)C=C(CC3)COC(=O)C
InChI:
InChI=1S/C29H46O4Si/c1-10-11-12-13-21-17-25-27(26(18-21)33-34(8,9)28(3,4)5)23-16-22(19-31-20(2)30)14-15-24(23)29(6,7)32-25/h16-18,23-24H,10-15,19H2,1-9H3/t23-,24-/m1/s1
InChIKey:
SCKLQDZODWBYFB-DNQXCXABSA-N
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Cite this record
CBID:163317 http://www.chembase.cn/molecule-163317.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(6aR,10aR)-1-[(tert-butyldimethylsilyl)oxy]-6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-9-yl]methyl acetate
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IUPAC Traditional name
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[(6aR,10aR)-1-[(tert-butyldimethylsilyl)oxy]-6,6-dimethyl-3-pentyl-6aH,7H,8H,10aH-benzo[c]isochromen-9-yl]methyl acetate
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Synonyms
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(6aR-trans)-1-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-6a,7,8,10a-tetrahydro-6,6-dimethyl-3-pentyl-6H-dibenzo[b,d]pyran-9-methanol
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(6aR-trans)-1-[(tert-Butyl)dimethylsilyloxy]-6a,7,8,10a-tetrahydro-6,6-dimethyl-3-pentyl-6H-dibenzo[b,d]pyran-9-methanol
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1-O-[(tert-Butyl)dimethylsilyloxy]-11-acetyloxy-Δ9-tetrahydro Cannabinol
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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6.6906
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LogD (pH = 7.4)
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6.6906
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Log P
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6.6906
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Molar Refractivity
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137.5078 cm3
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Polarizability
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55.96008 Å3
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Polar Surface Area
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44.76 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
Solubility
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Dichloromethane
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Show
data source
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Ether
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Show
data source
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent