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145400-03-9 molecular structure
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(1R,3aR,4R,7S,7aR)-3a,7-dimethyl-1-(2-methylprop-1-en-1-yl)-octahydro-1H-indene-4,7-diol

ChemBase ID: 304689
Molecular Formular: C15H26O2
Molecular Mass: 238.36574
Monoisotopic Mass: 238.19328007
SMILES and InChIs

SMILES:
C1C[C@]([C@H]2[C@]([C@@H]1O)(CC[C@@H]2C=C(C)C)C)(C)O
Canonical SMILES:
CC(=C[C@H]1CC[C@@]2([C@@H]1[C@@](C)(O)CC[C@H]2O)C)C
InChI:
InChI=1S/C15H26O2/c1-10(2)9-11-5-7-14(3)12(16)6-8-15(4,17)13(11)14/h9,11-13,16-17H,5-8H2,1-4H3/t11-,12-,13-,14+,15+/m1/s1
InChIKey:
FKMCEEHVCIIPLE-ZSAUSMIDSA-N

Cite this record

CBID:304689 http://www.chembase.cn/molecule-304689.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3aR,4R,7S,7aR)-3a,7-dimethyl-1-(2-methylprop-1-en-1-yl)-octahydro-1H-indene-4,7-diol
IUPAC Traditional name
(1R,3aR,4R,7S,7aR)-3a,7-dimethyl-1-(2-methylprop-1-en-1-yl)-hexahydro-1H-indene-4,7-diol
Synonyms
7(11)-Oppositene-1,4-diol
Homalomenol A
CAS Number
145400-03-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00940
Data Source Data ID Price
BioBioPha
BBP00940 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.417278  H Acceptors
H Donor LogD (pH = 5.5) 2.320937 
LogD (pH = 7.4) 2.320937  Log P 2.320937 
Molar Refractivity 70.8725 cm3 Polarizability 27.89809 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Oil expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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