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132342-55-3 molecular structure
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methyl 2-[(2R,4aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]prop-2-enoate

ChemBase ID: 304183
Molecular Formular: C16H24O2
Molecular Mass: 248.36056
Monoisotopic Mass: 248.17763001
SMILES and InChIs

SMILES:
[C@@]12(C(=C(CCC2)C)C[C@@H](CC1)C(=C)C(=O)OC)C
Canonical SMILES:
COC(=O)C(=C)[C@@H]1CC[C@@]2(C(=C(C)CCC2)C1)C
InChI:
InChI=1S/C16H24O2/c1-11-6-5-8-16(3)9-7-13(10-14(11)16)12(2)15(17)18-4/h13H,2,5-10H2,1,3-4H3/t13-,16-/m1/s1
InChIKey:
OWZSHJKGKHTKDS-CZUORRHYSA-N

Cite this record

CBID:304183 http://www.chembase.cn/molecule-304183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-[(2R,4aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]prop-2-enoate
IUPAC Traditional name
methyl 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
Synonyms
Methyl isocostate
CAS Number
132342-55-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00289
Data Source Data ID Price
BioBioPha
BBP00289 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0465717  LogD (pH = 7.4) 4.0465717 
Log P 4.0465717  Molar Refractivity 73.6721 cm3
Polarizability 29.028383 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Oil expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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