Banksialactone A

CAT: 0926-KVB77506-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-KVB77506-01Size:5 mg

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

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CAS Number

1135775-06-2

Smiles

CC1C2=C (C (=CC (=C2C) OC) O) C (=O) OC1 (CO) O

Molecular Formula

C13H16O6

Molecular Weight

268.26 g/mol

Controlled

Chemical Information

Banksialactone A

Banksialactone A is a 2-benzopyran.

CAS Number	1135775-06-2
PubChem CID	24177522
IUPAC Name	3,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-4,5-dimethyl-4H-isochromen-1-one
Molecular Formula	C13H16O6
Molecular Weight	268.26
XLogP	1.3
Topological Polar Surface Area	96.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Heavy Atom Count	19
Formal Charge	0
Complexity	359

SMILES

CC1C2=C(C(=CC(=C2C)OC)O)C(=O)OC1(CO)O

InChI

InChI=1S/C13H16O6/c1-6-9(18-3)4-8(15)11-10(6)7(2)13(17,5-14)19-12(11)16/h4,7,14-15,17H,5H2,1-3H3

InChIKey

FQHKKOGWSXLRAC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1135775-06-2

CID: 24177522

Formula: C13H16O6

MW: 268.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	268.26
XLogP3	1.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	268.09468823
Monoisotopic Mass	268.09468823
Topological Polar Surface Area	96.2 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	359
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
B084-5MG	Banksialactone A