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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
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ChemBase ID:
304183
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Molecular Formular:
C16H24O2
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Molecular Mass:
248.36056
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Monoisotopic Mass:
248.17763001
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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
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Cite this record
CBID:304183 http://www.chembase.cn/molecule-304183.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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methyl 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
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Synonyms
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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1
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H Donor
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0
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LogD (pH = 5.5)
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4.0465717
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LogD (pH = 7.4)
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4.0465717
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Log P
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4.0465717
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Molar Refractivity
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73.6721 cm3
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Polarizability
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29.028383 Å3
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Polar Surface Area
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26.3 Å2
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Rotatable Bonds
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3
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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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Oil
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent