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116424-70-5 molecular structure
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(2S,3R,3aR,7R,7aS)-2-(2H-1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-(prop-2-en-1-yl)-2,3,3a,6,7,7a-hexahydro-1-benzofuran-6-one

ChemBase ID: 306325
Molecular Formular: C21H24O6
Molecular Mass: 372.41166
Monoisotopic Mass: 372.15728849
SMILES and InChIs

SMILES:
[C@@]12([C@H]([C@H](C(=O)C=C1OC)CC=C)O[C@@H]([C@H]2C)c1cc2c(cc1)OCO2)OC
Canonical SMILES:
C=CC[C@H]1C(=O)C=C([C@@]2([C@H]1O[C@@H]([C@H]2C)c1ccc2c(c1)OCO2)OC)OC
InChI:
InChI=1S/C21H24O6/c1-5-6-14-15(22)10-18(23-3)21(24-4)12(2)19(27-20(14)21)13-7-8-16-17(9-13)26-11-25-16/h5,7-10,12,14,19-20H,1,6,11H2,2-4H3/t12-,14+,19+,20+,21+/m1/s1
InChIKey:
COELSLLVNMRXHB-KILKQMEOSA-N

Cite this record

CBID:306325 http://www.chembase.cn/molecule-306325.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,3aR,7R,7aS)-2-(2H-1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-(prop-2-en-1-yl)-2,3,3a,6,7,7a-hexahydro-1-benzofuran-6-one
IUPAC Traditional name
(2S,3R,3aR,7R,7aS)-2-(2H-1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-(prop-2-en-1-yl)-2,3,7,7a-tetrahydro-1-benzofuran-6-one
Synonyms
Fargesone B
CAS Number
116424-70-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03143
Data Source Data ID Price
BioBioPha
BBP03143 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.179426  H Acceptors
H Donor LogD (pH = 5.5) 2.8915803 
LogD (pH = 7.4) 2.8915803  Log P 2.8915803 
Molar Refractivity 99.2823 cm3 Polarizability 38.8035 Å3
Polar Surface Area 63.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

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