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2,3-Dihydroheveaflavone

CAT: 0013-GTR19182701Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19182701Size:5 mg
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Description
2,3-Dihydroheveaflavone
CAS Number
110382-42-8
Smiles
COc1ccc (cc1) -c1cc (=O) c2c (O) cc (OC) c (-c3cc (ccc3O) [C@@H]3CC (=O) c4c (O) cc (OC) cc4O3) c2o1
Molecular Formula
C33H26O10
Molecular Weight
582.55
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2,3-Dihydroheveaflavone
CAS Number110382-42-8
PubChem CID91884905
IUPAC Name5-hydroxy-8-[2-hydroxy-5-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
Molecular FormulaC33H26O10
Molecular Weight582.6
XLogP5.7
Topological Polar Surface Area141
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count43
Formal Charge0
Complexity1040
SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)[C@@H]5CC(=O)C6=C(C=C(C=C6O5)OC)O)O
InChI
InChI=1S/C33H26O10/c1-39-18-7-4-16(5-8-18)26-14-24(37)32-25(38)15-28(41-3)30(33(32)43-26)20-10-17(6-9-21(20)34)27-13-23(36)31-22(35)11-19(40-2)12-29(31)42-27/h4-12,14-15,27,34-35,38H,13H2,1-3H3/t27-/m0/s1
InChIKey
BZHLYSWNQTVRDR-MHZLTWQESA-N
Chemical Structure
2D Structure
2D structure of 2,3-Dihydroheveaflavone
CAS: 110382-42-8
CID: 91884905
Formula: C33H26O10
MW: 582.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight582.6
XLogP35.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass582.15259702
Monoisotopic Mass582.15259702
Topological Polar Surface Area141 Ų
Heavy Atom Count43
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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