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133005-15-9 molecular structure
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[(3S,4aR,6aR,7R,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-dodecahydro-1H-naphtho[2,1-b]pyran-7-yl]methanol

ChemBase ID: 305849
Molecular Formular: C20H34O2
Molecular Mass: 306.48276
Monoisotopic Mass: 306.25588033
SMILES and InChIs

SMILES:
C1C[C@@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)(O[C@@](CC1)(C=C)C)C)C)(C)CO
Canonical SMILES:
C=C[C@]1(C)CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CO
InChI:
InChI=1S/C20H34O2/c1-6-18(3)12-8-16-19(4)11-7-10-17(2,14-21)15(19)9-13-20(16,5)22-18/h6,15-16,21H,1,7-14H2,2-5H3/t15-,16+,17-,18+,19-,20+/m0/s1
InChIKey:
MONXCRDSDZQGGT-HMGBVJPOSA-N

Cite this record

CBID:305849 http://www.chembase.cn/molecule-305849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3S,4aR,6aR,7R,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-dodecahydro-1H-naphtho[2,1-b]pyran-7-yl]methanol
IUPAC Traditional name
[(3S,4aR,6aR,7R,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-octahydro-1H-naphtho[2,1-b]pyran-7-yl]methanol
Synonyms
18-Hydroxy-13-epimanoyl oxide
13-Epijhanol
CAS Number
133005-15-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02477
Data Source Data ID Price
BioBioPha
BBP02477 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.59235  H Acceptors
H Donor LogD (pH = 5.5) 4.2177906 
LogD (pH = 7.4) 4.2177906  Log P 4.2177906 
Molar Refractivity 91.2475 cm3 Polarizability 36.4594 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
97.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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