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(1R,2R,3R,3'aS,6R,7'R,7'aR)-2,6-dimethyl-4'-methylidene-7'-(propan-2-yl)-octahydrospiro[cyclohexane-1,1'-indene]-2,3-diol
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ChemBase ID:
306360
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Molecular Formular:
C20H34O2
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Molecular Mass:
306.48276
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Monoisotopic Mass:
306.25588033
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SMILES and InChIs
SMILES:
C1CC(=C)[C@@H]2[C@@H]([C@H]1C(C)C)[C@@]1(CC2)[C@@H](CC[C@H]([C@]1(C)O)O)C
Canonical SMILES:
CC([C@H]1CCC(=C)[C@@H]2[C@@H]1[C@@]1(CC2)[C@H](C)CC[C@H]([C@]1(C)O)O)C
InChI:
InChI=1S/C20H34O2/c1-12(2)15-8-6-13(3)16-10-11-20(18(15)16)14(4)7-9-17(21)19(20,5)22/h12,14-18,21-22H,3,6-11H2,1-2,4-5H3/t14-,15-,16-,17-,18-,19+,20-/m1/s1
InChIKey:
LLMSCRZKAZKYED-AIFSHUDHSA-N
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Cite this record
CBID:306360 http://www.chembase.cn/molecule-306360.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,2R,3R,3'aS,6R,7'R,7'aR)-2,6-dimethyl-4'-methylidene-7'-(propan-2-yl)-octahydrospiro[cyclohexane-1,1'-indene]-2,3-diol
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IUPAC Traditional name
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(1R,2R,3R,3'aS,6R,7'R,7'aR)-7'-isopropyl-2,6-dimethyl-4'-methylidene-hexahydro-2'H-spiro[cyclohexane-1,1'-indene]-2,3-diol
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Synonyms
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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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13.481744
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H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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3.8992004
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LogD (pH = 7.4)
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3.8992002
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Log P
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3.8992004
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Molar Refractivity
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90.6146 cm3
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Polarizability
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36.38534 Å3
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Polar Surface Area
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40.46 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent