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2-[(2R,4aR,8aR)-8a-hydroxy-4a-methyl-8-methylidene-decahydronaphthalen-2-yl]prop-2-enoic acid
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ChemBase ID:
304195
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Molecular Formular:
C15H22O3
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Molecular Mass:
250.33338
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Monoisotopic Mass:
250.15689456
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SMILES and InChIs
SMILES:
C1CC(=C)[C@]2([C@](C1)(CC[C@H](C2)C(=C)C(=O)O)C)O
Canonical SMILES:
OC(=O)C(=C)[C@@H]1CC[C@@]2([C@](C1)(O)C(=C)CCC2)C
InChI:
InChI=1S/C15H22O3/c1-10-5-4-7-14(3)8-6-12(9-15(10,14)18)11(2)13(16)17/h12,18H,1-2,4-9H2,3H3,(H,16,17)/t12-,14-,15-/m1/s1
InChIKey:
UEQIFFFWXPAQCB-BPLDGKMQSA-N
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Cite this record
CBID:304195 http://www.chembase.cn/molecule-304195.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(2R,4aR,8aR)-8a-hydroxy-4a-methyl-8-methylidene-decahydronaphthalen-2-yl]prop-2-enoic acid
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IUPAC Traditional name
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2-[(2R,4aR,8aR)-8a-hydroxy-4a-methyl-8-methylidene-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
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Synonyms
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5-Hydroxyeudesma-4(15),11(13)-dien-12-oic acid
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5α-Hydroxycostic acid
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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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4.873158
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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2.0471745
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LogD (pH = 7.4)
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0.27856278
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Log P
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2.7655435
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Molar Refractivity
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69.4712 cm3
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Polarizability
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27.547201 Å3
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Polar Surface Area
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57.53 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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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