Anhydronotoptol

CAT: 0926-XA172934-03Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-XA172934-03Size:5 mg

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CAS Number

88206-51-3

Smiles

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

Molecular Formula

C21H20O4

Molecular Weight

336.38 g/mol

Controlled

Chemical Information

Anhydronotoptol

Anhydro notoptol is a member of psoralens.

CAS Number	88206-51-3
PubChem CID	5319004
IUPAC Name	4-[(2E,5E)-3,7-dimethylocta-2,5,7-trienoxy]furo[3,2-g]chromen-7-one
Molecular Formula	C21H20O4
Molecular Weight	336.4
XLogP	5.8
Topological Polar Surface Area	48.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	25
Formal Charge	0
Complexity	601

SMILES

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

InChI

InChI=1S/C21H20O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h4-5,7-10,12-13H,1,6,11H2,2-3H3/b5-4+,15-9+

InChIKey

SFUVOLKWTCFJSX-YUQKSTFXSA-N

Chemical Structure

2D Structure

CAS: 88206-51-3

CID: 5319004

Formula: C21H20O4

MW: 336.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	336.4
XLogP3	5.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	336.13615911
Monoisotopic Mass	336.13615911
Topological Polar Surface Area	48.7 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	601
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
MBS5788941	Anhydronotoptol