(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate

C6H5O7-3 — CID 5459771

IUPAC(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate
SMILESO=C([O-])C[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]
InChIInChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4+/m0/s1
InChIKeyODBLHEXUDAPZAU-ZAFYKAAXSA-K
MW189.10 g/mol
LogP-5.40
Rot. Bonds5

About (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate

(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 5459771) has the molecular formula C6H5O7-3 and a molecular weight of 189.10 g/mol. Its IUPAC name is (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate
PubChem CID5459771
Molecular FormulaC6H5O7-3
Molecular Weight189.10 g/mol
Exact Mass189.01
IUPAC Name(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate
SMILESO=C([O-])C[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]
InChIInChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4+/m0/s1
InChIKeyODBLHEXUDAPZAU-ZAFYKAAXSA-K
XLogP-5.40
TPSA140.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.10
LogP ≤ 5-5.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

cyclohexane-1,2-diamine;bis(1-hydroxypropane-1,2,3-tricarboxylate);tris(platinum(2+))
CID 161329805
disodium;2-(1-hydroxy-2-methoxy-2-oxoethyl)butanedioate
CID 24800401
potassium (2R,3R)-2-(carboxymethyl)-3,4-dihydroxy-4-oxobutanoate
CID 122361543
(2R)-2-[(S)-hydroxy(phenyl)methyl]butanedioate
CID 6945466
2,3-dihydroxybutanedioate
CID 19608871
disodium;2,3-dihydroxybutanedioic acid;2-hydroxybutanedioate
CID 175410241
disilver;2-hydroxybutanedioate
CID 14299093
tris(2-hydroxybutanedioate);bis(yttrium(3+))
CID 173103435
tris(2-hydroxybutanedioate);bis(terbium(3+))
CID 173160363
cadmium(2+);2-hydroxybutanedioate
CID 87607349
disodium;(2S)-2-hydroxybutanedioate
CID 6097189
dibismuth;tris((2R,3R)-2,3-dihydroxybutanedioate)
CID 3080629

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate (CID 5459771) is (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate is O=C([O-])C[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-].
What is the InChIKey of (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is ODBLHEXUDAPZAU-ZAFYKAAXSA-K. The full InChI is InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4+/m0/s1.
What are the key properties of (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate?
(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 189.10 g/mol, XLogP of -5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 5459771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).