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469-83-0 molecular structure
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(1S,4S,12S,13R,16S,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-ol

ChemBase ID: 126323
Molecular Formular: C20H28O3
Molecular Mass: 316.43452
Monoisotopic Mass: 316.20384476
SMILES and InChIs

SMILES:
OC[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCc2occc2[C@H]1CC3
Canonical SMILES:
OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)c2ccoc2CC1)C
InChI:
InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15+,17-,18+,19-,20-/m0/s1
InChIKey:
DNJVYWXIDISQRD-JTSSGKSMSA-N

Cite this record

CBID:126323 http://www.chembase.cn/molecule-126323.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4S,12S,13R,16S,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-ol
IUPAC Traditional name
cafestol
Synonyms
Cafestol
CAS Number
469-83-0
PubChem SID
162220661
PubChem CID
108052
10018664
Chemspider ID
10289419
KEGG ID
C09066
Unique Ingredient Identifier
AC465T6Q6W
Wikipedia Title
Cafestol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.685427  H Acceptors
H Donor LogD (pH = 5.5) 2.6770277 
LogD (pH = 7.4) 2.6770275  Log P 2.6770277 
Molar Refractivity 88.5501 cm3 Polarizability 34.82681 Å3
Polar Surface Area 53.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Pharmacology Properties Bioassay(PubChem)
Melting Point
158-162 °C (316.4-323.6°F) expand Show data source
Admin Routes
Oral expand Show data source
Legal Status
Legal everywhere expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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