Isosativanone

CAT: 0926-HDA82955-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-HDA82955-01Size:10 mg

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

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CAS Number

82829-55-8

Smiles

COC1=CC (=C (C=C1) C2COC3=C (C2=O) C=CC (=C3) OC) O

Molecular Formula

C17H16O5

Molecular Weight

300.3 g/mol

Controlled

Chemical Information

Isosativanone

CAS Number	82829-55-8
PubChem CID	158258
IUPAC Name	3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
Molecular Formula	C17H16O5
Molecular Weight	300.30
XLogP	2.7
Topological Polar Surface Area	65
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	22
Formal Charge	0
Complexity	399

SMILES

COC1=CC(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)OC)O

InChI

InChI=1S/C17H16O5/c1-20-10-3-5-12(15(18)7-10)14-9-22-16-8-11(21-2)4-6-13(16)17(14)19/h3-8,14,18H,9H2,1-2H3

InChIKey

DGASCIUHCLOTGU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 82829-55-8

CID: 158258

Formula: C17H16O5

MW: 300.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	300.30
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	300.09977361
Monoisotopic Mass	300.09977361
Topological Polar Surface Area	65 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	399
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
GTR19180151	Isosativanone