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rac-Exiguaflavanone K

CAT: 0572-TRC-E958203-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E958203-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
175030-48-5
Hazard Statement
No Data Available
Smiles
COc1cc(ccc1O)C2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2
Molecular Formula
C21 H22 O6
Molecular Weight
370.396
InChI
InChI=1S/C21H22O6/c1-11(2)4-6-13-15(23)9-16(24)20-17(25)10-18(27-21(13)20)12-5-7-14(22)19(8-12)26-3/h4-5,7-9,18,22-24H,6,10H2,1-3H3
Additionnal Information
IUPAC name: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Shipping Conditions
Room Temperature

Chemical Information

Exiguaflavanone K
CAS Number175030-48-5
PubChem CID11036041
IUPAC Name5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Molecular FormulaC21H22O6
Molecular Weight370.4
XLogP4.3
Topological Polar Surface Area96.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity557
SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC(=C(C=C3)O)OC)C
InChI
InChI=1S/C21H22O6/c1-11(2)4-6-13-15(23)9-16(24)20-17(25)10-18(27-21(13)20)12-5-7-14(22)19(8-12)26-3/h4-5,7-9,18,22-24H,6,10H2,1-3H3
InChIKey
NSGZYFCJQNNTFB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Exiguaflavanone K
CAS: 175030-48-5
CID: 11036041
Formula: C21H22O6
MW: 370.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight370.4
XLogP34.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass370.14163842
Monoisotopic Mass370.14163842
Topological Polar Surface Area96.2 Ų
Heavy Atom Count27
Formal Charge0
Complexity557
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

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