(1S,3R)-1,3-dihydroxypentane-1,3,5-tricarboxylic acid

C8H12O8 — CID 162972821

IUPAC(1S,3R)-1,3-dihydroxypentane-1,3,5-tricarboxylic acid
SMILESO=C(O)CC[C@@](O)(C[C@H](O)C(=O)O)C(=O)O
InChIInChI=1S/C8H12O8/c9-4(6(12)13)3-8(16,7(14)15)2-1-5(10)11/h4,9,16H,1-3H2,(H,10,11)(H,12,13)(H,14,15)/t4-,8+/m0/s1
InChIKeyCQBQTNMBPLCAHQ-RNHFCUEFSA-N
MW236.18 g/mol
LogP-1.50
Rot. Bonds7

About (1S,3R)-1,3-dihydroxypentane-1,3,5-tricarboxylic acid

(1S,3R)-1,3-dihydroxypentane-1,3,5-tricarboxylic acid (PubChem CID 162972821) has the molecular formula C8H12O8 and a molecular weight of 236.18 g/mol. Its IUPAC name is (1S,3R)-1,3-dihydroxypentane-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Name(1S,3R)-1,3-dihydroxypentane-1,3,5-tricarboxylic acid
PubChem CID162972821
Molecular FormulaC8H12O8
Molecular Weight236.18 g/mol
Exact Mass236.05
IUPAC Name(1S,3R)-1,3-dihydroxypentane-1,3,5-tricarboxylic acid
SMILESO=C(O)CC[C@@](O)(C[C@H](O)C(=O)O)C(=O)O
InChIInChI=1S/C8H12O8/c9-4(6(12)13)3-8(16,7(14)15)2-1-5(10)11/h4,9,16H,1-3H2,(H,10,11)(H,12,13)(H,14,15)/t4-,8+/m0/s1
InChIKeyCQBQTNMBPLCAHQ-RNHFCUEFSA-N
XLogP-1.50
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 5-1.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (1S,3R)-1,3-dihydroxypentane-1,3,5-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentahydrate
CID 175189252
2-hydroxy-1,2,3-Propanetricarboxylic acid calcium salt hydroxybutanedioic acid calcium salt
CID 156595519
2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrochloride
CID 88754608
2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;zinc
CID 173117475
3-hydroxy-1-oxopentane-1,3,5-tricarboxylic acid
CID 59691306
sodium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173220452
potassium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174781455
2,3-dihydroxypropanoic acid;3-hydroxypropanoic acid
CID 87631313
2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]pentanedioic acid
CID 150346240
calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 174903110
4,4-dihydroxyheptanedioic acid
CID 87892288
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1,3-dihydroxypentane-1,3,5-tricarboxylic acid?
The IUPAC name of (1S,3R)-1,3-dihydroxypentane-1,3,5-tricarboxylic acid (CID 162972821) is (1S,3R)-1,3-dihydroxypentane-1,3,5-tricarboxylic acid.
What is the SMILES notation for (1S,3R)-1,3-dihydroxypentane-1,3,5-tricarboxylic acid?
The canonical SMILES for (1S,3R)-1,3-dihydroxypentane-1,3,5-tricarboxylic acid is O=C(O)CC[C@@](O)(C[C@H](O)C(=O)O)C(=O)O.
What is the InChIKey of (1S,3R)-1,3-dihydroxypentane-1,3,5-tricarboxylic acid?
The InChIKey is CQBQTNMBPLCAHQ-RNHFCUEFSA-N. The full InChI is InChI=1S/C8H12O8/c9-4(6(12)13)3-8(16,7(14)15)2-1-5(10)11/h4,9,16H,1-3H2,(H,10,11)(H,12,13)(H,14,15)/t4-,8+/m0/s1.
What are the key properties of (1S,3R)-1,3-dihydroxypentane-1,3,5-tricarboxylic acid?
(1S,3R)-1,3-dihydroxypentane-1,3,5-tricarboxylic acid has a molecular weight of 236.18 g/mol, XLogP of -1.50, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1,3-dihydroxypentane-1,3,5-tricarboxylic acid is sourced from PubChem (CID 162972821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).