Demethylvestitol

CAT: 0926-QCA33245-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-QCA33245-01Size:5 mg

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CAS Number

65332-45-8

MDL Number

MFCD26406160

Smiles

C1C (COC2=C1C=CC (=C2) O) C3=C (C=C (C=C3) O) O

Molecular Formula

C15H14O4

Molecular Weight

258.27 g/mol

Controlled

Chemical Information

Demethylvestitol

Demethylvestitol is a member of hydroxyisoflavans.

CAS Number	65332-45-8
PubChem CID	585939
IUPAC Name	4-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)benzene-1,3-diol
Molecular Formula	C15H14O4
Molecular Weight	258.27
XLogP	2.6
Topological Polar Surface Area	69.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	19
Formal Charge	0
Complexity	309

SMILES

C1C(COC2=C1C=CC(=C2)O)C3=C(C=C(C=C3)O)O

InChI

InChI=1S/C15H14O4/c16-11-3-4-13(14(18)6-11)10-5-9-1-2-12(17)7-15(9)19-8-10/h1-4,6-7,10,16-18H,5,8H2

InChIKey

CJZBXHPHEBCWLV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 65332-45-8

CID: 585939

Formula: C15H14O4

MW: 258.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	258.27
XLogP3	2.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	258.08920892
Monoisotopic Mass	258.08920892
Topological Polar Surface Area	69.9 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	309
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
GTR19180239	Demethylvestitol