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3650-43-9 molecular structure
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2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-decahydronaphthalen-2-yl]prop-2-enoic acid

ChemBase ID: 304188
Molecular Formular: C15H22O2
Molecular Mass: 234.33398
Monoisotopic Mass: 234.16197994
SMILES and InChIs

SMILES:
C1CC(=C)[C@H]2[C@](C1)(CC[C@H](C2)C(=C)C(=O)O)C
Canonical SMILES:
C=C1CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C(=O)O)C
InChI:
InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12-13H,1-2,4-9H2,3H3,(H,16,17)/t12-,13+,15-/m1/s1
InChIKey:
UJQGVDNQDFTTLZ-VNHYZAJKSA-N

Cite this record

CBID:304188 http://www.chembase.cn/molecule-304188.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-decahydronaphthalen-2-yl]prop-2-enoic acid
IUPAC Traditional name
2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-octahydronaphthalen-2-yl]prop-2-enoic acid
Synonyms
Costus acid
β-Costic acid
CAS Number
3650-43-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00296
Data Source Data ID Price
BioBioPha
BBP00296 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.051293  H Acceptors
H Donor LogD (pH = 5.5) 3.1883705 
LogD (pH = 7.4) 1.4460256  Log P 3.7689357 
Molar Refractivity 68.0971 cm3 Polarizability 26.92679 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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