(1R,2S)-1-hydroxypentane-1,2,5-tricarboxylate

C8H9O7-3 — CID 71296187

IUPAC(1R,2S)-1-hydroxypentane-1,2,5-tricarboxylate
SMILESO=C([O-])CCC[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]
InChIInChI=1S/C8H12O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h4,6,11H,1-3H2,(H,9,10)(H,12,13)(H,14,15)/p-3/t4-,6+/m0/s1
InChIKeyKVEBLTAWTCBJNF-UJURSFKZSA-K
MW217.15 g/mol
LogP-4.62
Rot. Bonds7

About (1R,2S)-1-hydroxypentane-1,2,5-tricarboxylate

(1R,2S)-1-hydroxypentane-1,2,5-tricarboxylate (PubChem CID 71296187) has the molecular formula C8H9O7-3 and a molecular weight of 217.15 g/mol. Its IUPAC name is (1R,2S)-1-hydroxypentane-1,2,5-tricarboxylate.

Molecular Properties

Compound Name(1R,2S)-1-hydroxypentane-1,2,5-tricarboxylate
PubChem CID71296187
Molecular FormulaC8H9O7-3
Molecular Weight217.15 g/mol
Exact Mass217.04
IUPAC Name(1R,2S)-1-hydroxypentane-1,2,5-tricarboxylate
SMILESO=C([O-])CCC[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]
InChIInChI=1S/C8H12O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h4,6,11H,1-3H2,(H,9,10)(H,12,13)(H,14,15)/p-3/t4-,6+/m0/s1
InChIKeyKVEBLTAWTCBJNF-UJURSFKZSA-K
XLogP-4.62
TPSA140.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 5-4.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-hydroxypentane-1,2,5-tricarboxylate?
The IUPAC name of (1R,2S)-1-hydroxypentane-1,2,5-tricarboxylate (CID 71296187) is (1R,2S)-1-hydroxypentane-1,2,5-tricarboxylate.
What is the SMILES notation for (1R,2S)-1-hydroxypentane-1,2,5-tricarboxylate?
The canonical SMILES for (1R,2S)-1-hydroxypentane-1,2,5-tricarboxylate is O=C([O-])CCC[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-].
What is the InChIKey of (1R,2S)-1-hydroxypentane-1,2,5-tricarboxylate?
The InChIKey is KVEBLTAWTCBJNF-UJURSFKZSA-K. The full InChI is InChI=1S/C8H12O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h4,6,11H,1-3H2,(H,9,10)(H,12,13)(H,14,15)/p-3/t4-,6+/m0/s1.
What are the key properties of (1R,2S)-1-hydroxypentane-1,2,5-tricarboxylate?
(1R,2S)-1-hydroxypentane-1,2,5-tricarboxylate has a molecular weight of 217.15 g/mol, XLogP of -4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-hydroxypentane-1,2,5-tricarboxylate is sourced from PubChem (CID 71296187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).