Notopterol

CAT: 1299-RM-N240000-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-N240000-01Size:10 mg

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CAS Number

88206-46-6

Synonyms

(E) -4- ((5-hydroxy-3,7-dimethylocta-2,6-dien-1-yl) oxy) -7H-furo[3,2-g]chromen-7-one

Molecular Formula

C21H22O5

Molecular Weight

354.4

Target Alternative Name

Notopterol

Product Name Synonym

(E) -4- ((5-hydroxy-3,7-dimethylocta-2,6-dien-1-yl) oxy) -7H-furo[3,2-g]chromen-7-one

Chemical Information

Notopterol

Notopterol is a furanocoumarin.

CAS Number	88206-46-6
PubChem CID	5320227
IUPAC Name	4-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
Molecular Formula	C21H22O5
Molecular Weight	354.4
XLogP	4.5
Topological Polar Surface Area	68.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	26
Formal Charge	0
Complexity	602

SMILES

CC(=CC(C/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)O)C

InChI

InChI=1S/C21H22O5/c1-13(2)10-15(22)11-14(3)6-8-25-21-16-4-5-20(23)26-19(16)12-18-17(21)7-9-24-18/h4-7,9-10,12,15,22H,8,11H2,1-3H3/b14-6+

InChIKey

BKIACVAZUKISOR-MKMNVTDBSA-N

Chemical Structure

2D Structure

CAS: 88206-46-6

CID: 5320227

Formula: C21H22O5

MW: 354.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	354.4
XLogP3	4.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	354.14672380
Monoisotopic Mass	354.14672380
Topological Polar Surface Area	68.9 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	602
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes