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(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
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ChemBase ID:
179741
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Molecular Formular:
C15H20O2
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Molecular Mass:
232.3181
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Monoisotopic Mass:
232.14632988
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SMILES and InChIs
SMILES:
C1(=O)C(=C)[C@H]2C=C3[C@@](C[C@H]2O1)(CCC[C@@H]3C)C
Canonical SMILES:
C[C@H]1CCC[C@]2(C1=C[C@H]1[C@@H](C2)OC(=O)C1=C)C
InChI:
InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1
InChIKey:
PXOYOCNNSUAQNS-AGNJHWRGSA-N
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Cite this record
CBID:179741 http://www.chembase.cn/molecule-179741.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
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IUPAC Traditional name
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(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
LogD (pH = 7.4)
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3.3000417
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Log P
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3.3000417
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Molar Refractivity
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67.2699 cm3
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Polarizability
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26.452253 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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0
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Lipinski's Rule of Five
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true
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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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3.3000417
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PATENTS
PATENTS
PubChem Patent
Google Patent