(S) - (+) -Ascochin

CAT: 0024-sc-364133Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-364133Size:1 mg

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CAS Number

935699-58-4

Chemical Information

Ascochin

(4S)-(+)-Ascochin is a hydroxybenzoic acid.

CAS Number	935699-58-4
PubChem CID	16114834
IUPAC Name	(4S)-6,8-dihydroxy-4-methyl-3-methylidene-1-oxo-4H-isochromene-5-carbaldehyde
Molecular Formula	C12H10O5
Molecular Weight	234.20
XLogP	2.5
Topological Polar Surface Area	83.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	17
Formal Charge	0
Complexity	364

SMILES

C[C@@H]1C(=C)OC(=O)C2=C(C=C(C(=C12)C=O)O)O

InChI

InChI=1S/C12H10O5/c1-5-6(2)17-12(16)11-9(15)3-8(14)7(4-13)10(5)11/h3-5,14-15H,2H2,1H3/t5-/m1/s1

InChIKey

XLKIJHXPWYIGIM-RXMQYKEDSA-N

Chemical Structure

2D Structure

CAS: 935699-58-4

CID: 16114834

Formula: C12H10O5

MW: 234.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	234.20
XLogP3	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	234.05282342
Monoisotopic Mass	234.05282342
Topological Polar Surface Area	83.8 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	364
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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
sc-215832	(S, R, S, S) -Orlistat
sc-258097	(S, S, S) -DiazaPhos-PPE
sc-250918A	(S, S) -Jacobsen's catalyst
sc-487380	(S, S, S) -Triglycidyl Isocyanurate
sc-250918	(S, S) -Jacobsen's catalyst
sc-471831	(S, S) -Oxaliplatin
sc-253457	(S, S) - (-) -Hydrobenzoin
sc-250916	(S, S) -DIPAMP
sc-477698	(R, S, S, S) -Nebivolol Hydrochloride
sc-229148	RuCl2[ (S) - (DM-BINAP) ][ (S, S) -DPEN]

Catalog	Name
A216-0.5MG	Ascochin
HY-111067-01	(4S) - (+) -Ascochin
465159-01	S- (+) -Ascochin
GA6393-5mg	(S) - (+) -Ascochin
207392-01	S- (+) -Ascochin (S-6,8-Dihydroxy-4-methyl-3-methylene-1-oxoiso-chroman-5-carbaldehyde)