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1-[(3R,3aS,5S,6S,7aR)-3a,6-dihydroxy-7a-methyl-3-(propan-2-yl)-octahydro-1H-inden-5-yl]ethan-1-one
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ChemBase ID:
149580
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Molecular Formular:
C15H26O3
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Molecular Mass:
254.36514
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Monoisotopic Mass:
254.18819469
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SMILES and InChIs
SMILES:
CC(C)[C@H]1CC[C@]2([C@@]1(C[C@@H]([C@H](C2)O)C(=O)C)O)C
Canonical SMILES:
CC([C@H]1CC[C@]2([C@]1(O)C[C@H](C(=O)C)[C@H](C2)O)C)C
InChI:
InChI=1S/C15H26O3/c1-9(2)12-5-6-14(4)8-13(17)11(10(3)16)7-15(12,14)18/h9,11-13,17-18H,5-8H2,1-4H3/t11-,12-,13+,14-,15+/m1/s1
InChIKey:
JBUVDZNSKXFWKY-QMIVOQANSA-N
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Cite this record
CBID:149580 http://www.chembase.cn/molecule-149580.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(3R,3aS,5S,6S,7aR)-3a,6-dihydroxy-7a-methyl-3-(propan-2-yl)-octahydro-1H-inden-5-yl]ethan-1-one
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IUPAC Traditional name
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1-[(3R,3aS,5S,6S,7aR)-3a,6-dihydroxy-3-isopropyl-7a-methyl-hexahydro-1H-inden-5-yl]ethanone
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Synonyms
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7-Acetyl-5,8-dihydroxy-4-isopropyl-1-methylbicyclo[4.3.0]nonane
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7-乙酰基-5,8-二羟基-4-异丙基-1-甲基双环[4.3.0]壬烷
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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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.031654
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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1.7811599
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LogD (pH = 7.4)
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1.7811598
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Log P
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1.7811599
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Molar Refractivity
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70.4329 cm3
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Polarizability
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28.213366 Å3
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Polar Surface Area
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57.53 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent