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Kuwanon E

CAT: 0926-TCA40105-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-TCA40105-01Size:10 mg
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CAS Number
68401-05-8
MDL Number
MFCD21333736
Smiles
CC (=CCC/C (=C/CC1=CC (=C (C=C1O) O) [C@@H]2CC (=O) C3=C (C=C (C=C3O2) O) O) /C) C
Molecular Formula
C25H28O6
Molecular Weight
424.5 g/mol
Controlled
No

Chemical Information

4H-1-Benzopyran-4-one, 2-(5-((2E)-3,7-dimethyl-2,6-octadienyl)-2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)-

Kuwanon E is a member of flavanones.

CAS Number68401-05-8
PubChem CID6440408
IUPAC Name(2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Molecular FormulaC25H28O6
Molecular Weight424.5
XLogP5.8
Topological Polar Surface Area107
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity681
SMILES
CC(=CCC/C(=C/CC1=CC(=C(C=C1O)O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)/C)C
InChI
InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-16-9-18(20(28)12-19(16)27)23-13-22(30)25-21(29)10-17(26)11-24(25)31-23/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/m0/s1
InChIKey
GJFHZVPRFLHEBR-KETROQBRSA-N
Chemical Structure
2D Structure
2D structure of 4H-1-Benzopyran-4-one, 2-(5-((2E)-3,7-dimethyl-2,6-octadienyl)-2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)-
CAS: 68401-05-8
CID: 6440408
Formula: C25H28O6
MW: 424.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight424.5
XLogP35.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass424.18858861
Monoisotopic Mass424.18858861
Topological Polar Surface Area107 Ų
Heavy Atom Count31
Formal Charge0
Complexity681
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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