Angophorol

CAT: 0926-IFA44254-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-IFA44254-02Size:10 mg

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CAS Number

133442-54-3

MDL Number

MFCD26406112

Smiles

CC1=C (C2=C (C (=C1OC) C) OC (CC2=O) C3=CC=C (C=C3) O) O

Molecular Formula

C18H18O5

Molecular Weight

314.3 g/mol

Controlled

Chemical Information

Angophorol

CAS Number	133442-54-3
PubChem CID	12306803
IUPAC Name	5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6,8-dimethyl-2,3-dihydrochromen-4-one
Molecular Formula	C18H18O5
Molecular Weight	314.3
XLogP	3.4
Topological Polar Surface Area	76
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	23
Formal Charge	0
Complexity	431

SMILES

CC1=C(C2=C(C(=C1OC)C)OC(CC2=O)C3=CC=C(C=C3)O)O

InChI

InChI=1S/C18H18O5/c1-9-16(21)15-13(20)8-14(11-4-6-12(19)7-5-11)23-18(15)10(2)17(9)22-3/h4-7,14,19,21H,8H2,1-3H3

InChIKey

VWWMSFMNICMFQB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 133442-54-3

CID: 12306803

Formula: C18H18O5

MW: 314.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	314.3
XLogP3	3.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	314.11542367
Monoisotopic Mass	314.11542367
Topological Polar Surface Area	76 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	431
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
TBW00545	Angophorol