Lignicol

CAT: 0013-GTR19228186-05Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19228186-05Size:5 mg

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Description

Lignicol

CAS Number

153765-43-6

Smiles

COc1c (O) cc2[C@H] (O) [C@@H] (C) OC (=O) c2c1O

Molecular Formula

C11H12O6

Molecular Weight

240.211

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Lignicol

(3r,4s)-4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydro-1h-isochromen-1-one is a hydroxybenzoic acid.

CAS Number	153765-43-6
PubChem CID	25774975
IUPAC Name	(3R,4S)-4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one
Molecular Formula	C11H12O6
Molecular Weight	240.21
XLogP	0.9
Topological Polar Surface Area	96.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Heavy Atom Count	17
Formal Charge	0
Complexity	306

SMILES

C[C@@H]1[C@H](C2=CC(=C(C(=C2C(=O)O1)O)OC)O)O

InChI

InChI=1S/C11H12O6/c1-4-8(13)5-3-6(12)10(16-2)9(14)7(5)11(15)17-4/h3-4,8,12-14H,1-2H3/t4-,8-/m1/s1

InChIKey

ZLLQQKITWRWKTD-SPGJFGJESA-N

Chemical Structure

2D Structure

CAS: 153765-43-6

CID: 25774975

Formula: C11H12O6

MW: 240.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	240.21
XLogP3	0.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	240.06338810
Monoisotopic Mass	240.06338810
Topological Polar Surface Area	96.2 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	306
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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
T125750-01	Lignicol