Anhydrobyankangelicin

CAT: 0926-XA163700Size: 1 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0926-XA163700Size:1 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

35214-81-4

Smiles

O=C1C=CC2=C (OC) C3=C (OC=C3) C (OCC (C (C) C) =O) =C2O1

Molecular Formula

C17H16O6

Molecular Weight

316.31 g/mol

Controlled

Chemical Information

Isobyakangelicol

Isobyakangelicol is a member of psoralens.

CAS Number	35214-81-4
PubChem CID	5318521
IUPAC Name	4-methoxy-9-(3-methyl-2-oxobutoxy)furo[3,2-g]chromen-7-one
Molecular Formula	C17H16O6
Molecular Weight	316.30
XLogP	3
Topological Polar Surface Area	75
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	23
Formal Charge	0
Complexity	499

SMILES

CC(C)C(=O)COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2

InChI

InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,9H,8H2,1-3H3

InChIKey

GYJATVZZLSOXTA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 35214-81-4

CID: 5318521

Formula: C17H16O6

MW: 316.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	316.30
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	316.09468823
Monoisotopic Mass	316.09468823
Topological Polar Surface Area	75 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	499
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
M32285-01	Anhydrobyankangelicin