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[(1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methanol
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ChemBase ID:
157176
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Molecular Formular:
C21H30O3
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Molecular Mass:
330.4611
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Monoisotopic Mass:
330.21949482
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SMILES and InChIs
SMILES:
C[C@@]12CCc3c(cco3)[C@H]1CC[C@]13[C@H]2CC[C@@H](C1)[C@](C3)(CO)OC
Canonical SMILES:
CO[C@]1(CO)C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)c2ccoc2CC1)C
InChI:
InChI=1S/C21H30O3/c1-19-8-6-17-15(7-10-24-17)16(19)5-9-20-11-14(3-4-18(19)20)21(12-20,13-22)23-2/h7,10,14,16,18,22H,3-6,8-9,11-13H2,1-2H3/t14-,16-,18+,19-,20+,21+/m1/s1
InChIKey:
BDVVNPOGDNWUOI-GVOJMRIRSA-N
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Cite this record
CBID:157176 http://www.chembase.cn/molecule-157176.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methanol
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IUPAC Traditional name
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[(1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methanol
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Synonyms
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16-O-Methylcafestol
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16-O-甲基咖啡醇
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CAS Number
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MDL 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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14.358206
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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3.3201542
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LogD (pH = 7.4)
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3.3201542
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Log P
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3.3201542
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Molar Refractivity
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93.3013 cm3
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Polarizability
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36.73898 Å3
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Polar Surface Area
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42.6 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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PATENTS
PATENTS
PubChem Patent
Google Patent