7-BIA

CAT: 0607-BA8088-5.1Size: 1 mL (10 mM in DMSO)Dry Ice: NoHazardous: No

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CAT#:0607-BA8088-5.1Size:1 mL (10 mM in DMSO)

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

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CAS Number

1313403-49-4

Form

A solid

Molecular Formula

C15H18O6

Molecular Weight

294.30

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

7-Butoxy-3-hydroxy-6-methoxy-1-oxo-3,4-dihydroisochromene-5-carbaldehyde

CAS Number	1313403-49-4
PubChem CID	137321149
IUPAC Name	7-butoxy-3-hydroxy-6-methoxy-1-oxo-3,4-dihydroisochromene-5-carbaldehyde
Molecular Formula	C15H18O6
Molecular Weight	294.30
XLogP	1.9
Topological Polar Surface Area	82.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	21
Formal Charge	0
Complexity	371

SMILES

CCCCOC1=C(C(=C2CC(OC(=O)C2=C1)O)C=O)OC

InChI

InChI=1S/C15H18O6/c1-3-4-5-20-12-6-10-9(7-13(17)21-15(10)18)11(8-16)14(12)19-2/h6,8,13,17H,3-5,7H2,1-2H3

InChIKey

DAVCIYWSVYDJKW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1313403-49-4

CID: 137321149

Formula: C15H18O6

MW: 294.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	294.30
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	294.11033829
Monoisotopic Mass	294.11033829
Topological Polar Surface Area	82.1 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	371
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