Bavachinin

CAT: 0127-BUP10510-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP10510-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

19879-30-2

Synonyms

Bavachinin A, 7-O-Methylbavachin

Purity

=98%

Smiles

COc1cc2O[C@@H](CC(=O)c2cc1CC=C(C)C)c1ccc(O)cc1

Chemical Information

Bavachinin

Bavachinin is a member of flavanones.

CAS Number	19879-30-2
PubChem CID	10337211
IUPAC Name	(2S)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Molecular Formula	C21H22O4
Molecular Weight	338.4
XLogP	4.4
Topological Polar Surface Area	55.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	25
Formal Charge	0
Complexity	488

SMILES

CC(=CCC1=CC2=C(C=C1OC)O[C@@H](CC2=O)C3=CC=C(C=C3)O)C

InChI

InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1

InChIKey

VOCGSQHKPZSIKB-FQEVSTJZSA-N

Chemical Structure

2D Structure

CAS: 19879-30-2

CID: 10337211

Formula: C21H22O4

MW: 338.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	338.4
XLogP3	4.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	338.15180918
Monoisotopic Mass	338.15180918
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	488
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BUP10727-01	Bavachin