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Chamaechromone

CAT: 0127-BUP00342-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00342-01Size:1 mg
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CAS Number
93413-00-4
Purity
=98%
Smiles
Oc1ccc(cc1)C(C(C(=O)c1c(O)cc(O)cc1O)c1coc2cc(O)cc(O)c2c1=O)c1ccc(O)cc1

Chemical Information

Chamaechromone

Chamaechromone has been reported in Daphne aurantiaca and Stellera chamaejasme with data available.

CAS Number93413-00-4
PubChem CID12084958
IUPAC Name3-[1,1-bis(4-hydroxyphenyl)-3-oxo-3-(2,4,6-trihydroxyphenyl)propan-2-yl]-5,7-dihydroxychromen-4-one
Molecular FormulaC30H22O10
Molecular Weight542.5
XLogP4.9
Topological Polar Surface Area185
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count40
Formal Charge0
Complexity903
SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)O)C(C3=COC4=CC(=CC(=C4C3=O)O)O)C(=O)C5=C(C=C(C=C5O)O)O)O
InChI
InChI=1S/C30H22O10/c31-16-5-1-14(2-6-16)25(15-3-7-17(32)8-4-15)26(30(39)27-21(35)9-18(33)10-22(27)36)20-13-40-24-12-19(34)11-23(37)28(24)29(20)38/h1-13,25-26,31-37H
InChIKey
KLKLIUIRQAMTAJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Chamaechromone
CAS: 93413-00-4
CID: 12084958
Formula: C30H22O10
MW: 542.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight542.5
XLogP34.9
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass542.12129689
Monoisotopic Mass542.12129689
Topological Polar Surface Area185 Ų
Heavy Atom Count40
Formal Charge0
Complexity903
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA1846-5Chamaechromone

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