Demethylwedelolactone

CAT: 0926-FD74217-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-FD74217-01Size:5 mg

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CAS Number

6468-55-9

MDL Number

MFCD09264645

Smiles

C1=C (C=C2C (=C1O) C3=C (C4=CC (=C (C=C4O3) O) O) C (=O) O2) O

Molecular Formula

C15H8O7

Molecular Weight

300.22 g/mol

Controlled

Chemical Information

Demethylwedelolactone

Demethylwedelolactone is a member of coumestans.

CAS Number	6468-55-9
PubChem CID	5489605
IUPAC Name	1,3,8,9-tetrahydroxy-[1]benzofuro[3,2-c]chromen-6-one
Molecular Formula	C15H8O7
Molecular Weight	300.22
XLogP	2.1
Topological Polar Surface Area	120
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	0
Heavy Atom Count	22
Formal Charge	0
Complexity	469

SMILES

C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O

InChI

InChI=1S/C15H8O7/c16-5-1-9(19)13-11(2-5)22-15(20)12-6-3-7(17)8(18)4-10(6)21-14(12)13/h1-4,16-19H

InChIKey

LUTYTNLPIUCKBJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6468-55-9

CID: 5489605

Formula: C15H8O7

MW: 300.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	300.22
XLogP3	2.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	0
Exact Mass	300.02700259
Monoisotopic Mass	300.02700259
Topological Polar Surface Area	120 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	469
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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
BA8337-5	Demethylwedelolactone
MBS5754285	Demethylwedelolactone Sulfate
HY-N2028A-01	Demethylwedelolactone (Sulfate)