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92466-31-4 molecular structure
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2-[(1aR,3aS,4R,7R,7aS,7bS)-1a,4-dimethyl-decahydronaphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid

ChemBase ID: 305117
Molecular Formular: C15H22O3
Molecular Mass: 250.33338
Monoisotopic Mass: 250.15689456
SMILES and InChIs

SMILES:
C1[C@@]2([C@H]([C@H]3[C@@H](C1)[C@@H](CC[C@H]3C(=C)C(=O)O)C)O2)C
Canonical SMILES:
C[C@@H]1CC[C@H]([C@@H]2[C@H]1CC[C@@]1([C@H]2O1)C)C(=C)C(=O)O
InChI:
InChI=1S/C15H22O3/c1-8-4-5-11(9(2)14(16)17)12-10(8)6-7-15(3)13(12)18-15/h8,10-13H,2,4-7H2,1,3H3,(H,16,17)/t8-,10+,11+,12+,13+,15-/m1/s1
InChIKey:
CQNNGKUJKJXDCO-IEFGFUDGSA-N

Cite this record

CBID:305117 http://www.chembase.cn/molecule-305117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1aR,3aS,4R,7R,7aS,7bS)-1a,4-dimethyl-decahydronaphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid
IUPAC Traditional name
2-[(1aR,3aS,4R,7R,7aS,7bS)-1a,4-dimethyl-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid
Synonyms
Epoxyarteannuinic acid
4,5-Epoxyartemisinic acid
CAS Number
92466-31-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01521
Data Source Data ID Price
BioBioPha
BBP01521 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.783997  H Acceptors
H Donor LogD (pH = 5.5) 2.0834217 
LogD (pH = 7.4) 0.30810502  Log P 2.8751462 
Molar Refractivity 67.9266 cm3 Polarizability 27.138275 Å3
Polar Surface Area 49.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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