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132185-83-2 molecular structure
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2-[(2R,4aR,8aR)-8a-hydroxy-4a-methyl-8-methylidene-decahydronaphthalen-2-yl]prop-2-enoic acid

ChemBase ID: 304195
Molecular Formular: C15H22O3
Molecular Mass: 250.33338
Monoisotopic Mass: 250.15689456
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

Cite this record

CBID:304195 http://www.chembase.cn/molecule-304195.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2R,4aR,8aR)-8a-hydroxy-4a-methyl-8-methylidene-decahydronaphthalen-2-yl]prop-2-enoic acid
IUPAC Traditional name
2-[(2R,4aR,8aR)-8a-hydroxy-4a-methyl-8-methylidene-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
Synonyms
5-Hydroxyeudesma-4(15),11(13)-dien-12-oic acid
5α-Hydroxycostic acid
CAS Number
132185-83-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00303
Data Source Data ID Price
BioBioPha
BBP00303 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.873158  H Acceptors
H Donor LogD (pH = 5.5) 2.0471745 
LogD (pH = 7.4) 0.27856278  Log P 2.7655435 
Molar Refractivity 69.4712 cm3 Polarizability 27.547201 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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