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Agathisflavone-7,7”-dimethyl ether

CAT: 0926-XA161644-01Size: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0926-XA161644-01Size:0.5 mg
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CAS Number
41679-06-5
Synonyms
7,7''-Dimethoxyagathisflavone
Smiles
COC1=C (C2=C (C (=C1) O) C (=O) C=C (O2) C3=CC=C (C=C3) O) C4=C (C=C5C (=C4O) C (=O) C=C (O5) C6=CC=C (C=C6) O) OC
Molecular Formula
C32H22O10
Molecular Weight
566.51 g/mol
Controlled
No

Chemical Information

5,5'-dihydroxy-2,2'-bis(4-hydroxyphenyl)-7,7'-dimethoxy-4H,4'H-[6,8'-bichromene]-4,4'-dione

5,5'-dihydroxy-2,2'-bis(4-hydroxyphenyl)-7,7'-dimethoxy-4H,4'H-[6,8'-bichromene]-4,4'-dione has been reported in Araucaria columnaris, Agathis robusta, and other organisms with data available.

CAS Number41679-06-5
PubChem CID9985405
IUPAC Name5-hydroxy-8-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Molecular FormulaC32H22O10
Molecular Weight566.5
XLogP5.7
Topological Polar Surface Area152
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count42
Formal Charge0
Complexity1070
SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC
InChI
InChI=1S/C32H22O10/c1-39-24-13-20(36)27-19(35)11-23(16-5-9-18(34)10-6-16)42-32(27)30(24)29-25(40-2)14-26-28(31(29)38)21(37)12-22(41-26)15-3-7-17(33)8-4-15/h3-14,33-34,36,38H,1-2H3
InChIKey
QPFBVCAQCZYOIT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5,5'-dihydroxy-2,2'-bis(4-hydroxyphenyl)-7,7'-dimethoxy-4H,4'H-[6,8'-bichromene]-4,4'-dione
CAS: 41679-06-5
CID: 9985405
Formula: C32H22O10
MW: 566.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight566.5
XLogP35.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass566.12129689
Monoisotopic Mass566.12129689
Topological Polar Surface Area152 Ų
Heavy Atom Count42
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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