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1372558-33-2 molecular structure
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(4aS,8aS)-3,5,8a-trimethyl-2H,4H,4aH,7H,8H,8aH-naphtho[2,3-b]furan-2,7-dione

ChemBase ID: 305333
Molecular Formular: C15H16O3
Molecular Mass: 244.28574
Monoisotopic Mass: 244.10994437
SMILES and InChIs

SMILES:
C1(=O)C=C([C@H]2[C@](C1)(C=C1C(=C(C(=O)O1)C)C2)C)C
Canonical SMILES:
O=C1C=C(C)[C@H]2[C@@](C1)(C)C=C1C(=C(C(=O)O1)C)C2
InChI:
InChI=1S/C15H16O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h4,7,12H,5-6H2,1-3H3/t12-,15+/m0/s1
InChIKey:
HCWOSGGWMYYACF-SWLSCSKDSA-N

Cite this record

CBID:305333 http://www.chembase.cn/molecule-305333.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,8aS)-3,5,8a-trimethyl-2H,4H,4aH,7H,8H,8aH-naphtho[2,3-b]furan-2,7-dione
IUPAC Traditional name
(4aS,8aS)-3,5,8a-trimethyl-4H,4aH,8H-naphtho[2,3-b]furan-2,7-dione
Synonyms
2-Oxoeudesma-3,7(11),8-trien-12,8-olide
Chlorantholide A
CAS Number
1372558-33-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01792
Data Source Data ID Price
BioBioPha
BBP01792 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.672295  H Acceptors
H Donor LogD (pH = 5.5) 2.1246748 
LogD (pH = 7.4) 2.1246748  Log P 2.1246748 
Molar Refractivity 70.1103 cm3 Polarizability 26.285416 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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