2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoic acid

C12H12O5 — CID 170824156

IUPAC2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoic acid
SMILESO=C1CCc2c1cccc2C(O)C(O)C(=O)O
InChIInChI=1S/C12H12O5/c13-9-5-4-6-7(9)2-1-3-8(6)10(14)11(15)12(16)17/h1-3,10-11,14-15H,4-5H2,(H,16,17)
InChIKeyMTYNOHSWCHDWAX-UHFFFAOYSA-N
MW236.22 g/mol
LogP0.29
Rot. Bonds3

About 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoic acid

2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoic acid (PubChem CID 170824156) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoic acid
PubChem CID170824156
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoic acid
SMILESO=C1CCc2c1cccc2C(O)C(O)C(=O)O
InChIInChI=1S/C12H12O5/c13-9-5-4-6-7(9)2-1-3-8(6)10(14)11(15)12(16)17/h1-3,10-11,14-15H,4-5H2,(H,16,17)
InChIKeyMTYNOHSWCHDWAX-UHFFFAOYSA-N
XLogP0.29
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate
CID 171864253
3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-4-yl)butanenitrile
CID 171901161
2-(1-oxo-2,3-dihydroinden-4-yl)propanamide
CID 57115120
4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one
CID 171879660
4-(2-hydroxy-2-phenylethoxy)-2,3-dihydroinden-1-one
CID 63091023
N,N-dimethyl-1-oxo-2,3-dihydroindene-4-carboxamide
CID 69203390
phenyl 3-cyclopentyl-2-(1-oxo-2,3-dihydroinden-4-yl)propanoate
CID 67468785
3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropanoic acid
CID 170824026
3-(2-chloro-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823546
2-(2-carboxy-1,2-dihydroxyethyl)-6-fluorobenzoic acid
CID 170824233
N-methyl-1-oxo-2,3-dihydroindene-4-carboxamide
CID 130014945
4-(4-fluorobenzoyl)-2,3-dihydroinden-1-one
CID 13193099

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoic acid?
The IUPAC name of 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoic acid (CID 170824156) is 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoic acid.
What is the SMILES notation for 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoic acid?
The canonical SMILES for 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoic acid is O=C1CCc2c1cccc2C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoic acid?
The InChIKey is MTYNOHSWCHDWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c13-9-5-4-6-7(9)2-1-3-8(6)10(14)11(15)12(16)17/h1-3,10-11,14-15H,4-5H2,(H,16,17).
What are the key properties of 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoic acid?
2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoic acid has a molecular weight of 236.22 g/mol, XLogP of 0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoic acid is sourced from PubChem (CID 170824156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).