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4290-13-5 molecular structure
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(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,5aH,6H,7H,9aH,9bH-naphtho[1,2-b]furan-2-one

ChemBase ID: 303964
Molecular Formular: C15H20O3
Molecular Mass: 248.3175
Monoisotopic Mass: 248.1412445
SMILES and InChIs

SMILES:
C1C=C([C@H]2[C@]([C@@H]1O)(CC[C@@H]1[C@@H]2OC(=O)C1=C)C)C
Canonical SMILES:
CC1=CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C)O
InChI:
InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1
InChIKey:
PLSSEPIRACGCBO-PFFFPCNUSA-N

Cite this record

CBID:303964 http://www.chembase.cn/molecule-303964.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,5aH,6H,7H,9aH,9bH-naphtho[1,2-b]furan-2-one
IUPAC Traditional name
(+)-santamarine
Synonyms
Balchanin
Santamarin
Santamarine
CAS Number
4290-13-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00014
Data Source Data ID Price
BioBioPha
BBP00014 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.625812  H Acceptors
H Donor LogD (pH = 5.5) 2.1471844 
LogD (pH = 7.4) 2.1471844  Log P 2.1471844 
Molar Refractivity 68.7084 cm3 Polarizability 27.073835 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
95.5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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