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349534-70-9 molecular structure
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methyl (4S,4aR,5S,6R,8aS,8bS)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6-dimethyl-1H,4H,4aH,5H,6H,7H,8H,8bH-cyclopropa[e]naphthalene-8b-carboxylate

ChemBase ID: 305733
Molecular Formular: C21H28O4
Molecular Mass: 344.44462
Monoisotopic Mass: 344.19875938
SMILES and InChIs

SMILES:
C1=C[C@@]2([C@]3([C@H]([C@H]1O)[C@]([C@@H](CC3)C)(CCc1cocc1)C)C2)C(=O)OC
Canonical SMILES:
COC(=O)[C@]12C=C[C@@H]([C@H]3[C@@]2(C1)CC[C@H]([C@]3(C)CCc1cocc1)C)O
InChI:
InChI=1S/C21H28O4/c1-14-4-9-20-13-21(20,18(23)24-3)10-6-16(22)17(20)19(14,2)8-5-15-7-11-25-12-15/h6-7,10-12,14,16-17,22H,4-5,8-9,13H2,1-3H3/t14-,16+,17-,19+,20+,21+/m1/s1
InChIKey:
SMHNYOMQXSRPAD-OWHLRFHBSA-N

Cite this record

CBID:305733 http://www.chembase.cn/molecule-305733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (4S,4aR,5S,6R,8aS,8bS)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6-dimethyl-1H,4H,4aH,5H,6H,7H,8H,8bH-cyclopropa[e]naphthalene-8b-carboxylate
IUPAC Traditional name
methyl (4S,4aR,5S,6R,8aS,8bS)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6-dimethyl-1H,4H,4aH,6H,7H,8H-cyclopropa[e]naphthalene-8b-carboxylate
Synonyms
Methyl dodonate A
CAS Number
349534-70-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02320
Data Source Data ID Price
BioBioPha
BBP02320 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.354961  H Acceptors
H Donor LogD (pH = 5.5) 3.5057602 
LogD (pH = 7.4) 3.5057602  Log P 3.5057602 
Molar Refractivity 95.6227 cm3 Polarizability 37.38315 Å3
Polar Surface Area 59.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

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