Broussonin E

CAT: 0926-QDA90221-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-QDA90221-01Size:5 mg

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CAS Number

90902-21-9

MDL Number

MFCD20274991

Smiles

COC1=CC (=C (C=C1) CCCC2=CC (=C (C=C2) OC) O) O

Molecular Formula

C17H20O4

Molecular Weight

288.34 g/mol

Controlled

Chemical Information

Broussonin E

CAS Number	90902-21-9
PubChem CID	14213544
IUPAC Name	5-[3-(2-hydroxy-4-methoxyphenyl)propyl]-2-methoxyphenol
Molecular Formula	C17H20O4
Molecular Weight	288.34
XLogP	3.9
Topological Polar Surface Area	58.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	21
Formal Charge	0
Complexity	297

SMILES

COC1=CC(=C(C=C1)CCCC2=CC(=C(C=C2)OC)O)O

InChI

InChI=1S/C17H20O4/c1-20-14-8-7-13(15(18)11-14)5-3-4-12-6-9-17(21-2)16(19)10-12/h6-11,18-19H,3-5H2,1-2H3

InChIKey

GDCSYNUJDYRGRF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 90902-21-9

CID: 14213544

Formula: C17H20O4

MW: 288.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	288.34
XLogP3	3.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	288.13615911
Monoisotopic Mass	288.13615911
Topological Polar Surface Area	58.9 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	297
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