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94285-22-0 molecular structure
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(1R,2R,4R,5R)-4-(7-methoxy-2-oxo-2H-chromen-6-yl)-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl acetate

ChemBase ID: 304099
Molecular Formular: C17H16O7
Molecular Mass: 332.30474
Monoisotopic Mass: 332.08960285
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)ccc(=O)o2)OC)[C@@H]1[C@@H]2[C@]([C@H](O1)OC(=O)C)(O2)C
Canonical SMILES:
COc1cc2oc(=O)ccc2cc1[C@H]1O[C@@H]([C@]2([C@@H]1O2)C)OC(=O)C
InChI:
InChI=1S/C17H16O7/c1-8(18)21-16-17(2)15(24-17)14(23-16)10-6-9-4-5-13(19)22-11(9)7-12(10)20-3/h4-7,14-16H,1-3H3/t14-,15-,16+,17-/m1/s1
InChIKey:
CONQHOKMRSEOCW-WCXIOVBPSA-N

Cite this record

CBID:304099 http://www.chembase.cn/molecule-304099.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,4R,5R)-4-(7-methoxy-2-oxo-2H-chromen-6-yl)-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl acetate
IUPAC Traditional name
(1R,2R,4R,5R)-4-(7-methoxy-2-oxochromen-6-yl)-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl acetate
Synonyms
Acetyldihydromicromelin A
CAS Number
94285-22-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00168
Data Source Data ID Price
BioBioPha
BBP00168 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.648219  LogD (pH = 7.4) 1.648219 
Log P 1.648219  Molar Refractivity 80.5146 cm3
Polarizability 31.910614 Å3 Polar Surface Area 83.59 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Cryst. expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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