Orthosporin

CAT: 0926-TEA06379-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-TEA06379-01Size:5 mg

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CAS Number

118063-79-9

Smiles

CC (CC1=CC2=CC (=CC (=C2C (=O) O1) O) O) O

Molecular Formula

C12H12O5

Molecular Weight

236.22 g/mol

Controlled

Chemical Information

Orthosporin

Orthosporin is a member of isocoumarins.

CAS Number	118063-79-9
PubChem CID	5281568
IUPAC Name	6,8-dihydroxy-3-[(2S)-2-hydroxypropyl]isochromen-1-one
Molecular Formula	C12H12O5
Molecular Weight	236.22
XLogP	1.8
Topological Polar Surface Area	87
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	17
Formal Charge	0
Complexity	338

SMILES

C[C@@H](CC1=CC2=CC(=CC(=C2C(=O)O1)O)O)O

InChI

InChI=1S/C12H12O5/c1-6(13)2-9-4-7-3-8(14)5-10(15)11(7)12(16)17-9/h3-6,13-15H,2H2,1H3/t6-/m0/s1

InChIKey

XXDAFMSOQNYLBY-LURJTMIESA-N

Chemical Structure

2D Structure

CAS: 118063-79-9

CID: 5281568

Formula: C12H12O5

MW: 236.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	236.22
XLogP3	1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	236.06847348
Monoisotopic Mass	236.06847348
Topological Polar Surface Area	87 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	338
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
GTR19279230-01	Orthosporin