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12-Methyl chebulate

CAT: 0013-GTR19277827-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277827-01Size:1 mg
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Description
12-Methyl chebulate is a high-purity biochemical reagent suitable for biochemical experiments and drug synthesis research.
CAS Number
1359826-53-1
Smiles
[H][C@] (CC (O) =O) (C (O) =O) [C@]1 ([H]) [C@H] (OC (=O) C2=CC (O) =C (O) C (O) =C12) C (=O) OC
Molecular Formula
C15H14O11
Molecular Weight
370.27
Notes
For research use only.

Chemical Information

12-Methyl chebulate
CAS Number1359826-53-1
PubChem CID171337268
IUPAC Name(2R)-2-[(3S,4S)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl]butanedioic acid
Molecular FormulaC15H14O11
Molecular Weight370.26
XLogP-0.5
Topological Polar Surface Area188
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count26
Formal Charge0
Complexity602
SMILES
COC(=O)[C@@H]1[C@H](C2=C(C(=C(C=C2C(=O)O1)O)O)O)[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C15H14O11/c1-25-15(24)12-9(4(13(21)22)3-7(17)18)8-5(14(23)26-12)2-6(16)10(19)11(8)20/h2,4,9,12,16,19-20H,3H2,1H3,(H,17,18)(H,21,22)/t4-,9+,12+/m1/s1
InChIKey
XJNOGRHJUHYBCU-ICRWFMAQSA-N
Chemical Structure
2D Structure
2D structure of 12-Methyl chebulate
CAS: 1359826-53-1
CID: 171337268
Formula: C15H14O11
MW: 370.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight370.26
XLogP3-0.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass370.05361126
Monoisotopic Mass370.05361126
Topological Polar Surface Area188 Ų
Heavy Atom Count26
Formal Charge0
Complexity602
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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