(2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C23H38O10 — CID 58882403

IUPAC(2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCC1C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C23H38O10/c1-2-3-6-10-14-13(9-7-4-5-8-11-17(25)26)15(24)12-16(14)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h13-14,16,18-21,23,27-29H,2-12H2,1H3,(H,25,26)(H,30,31)/t13?,14?,16?,18-,19-,20+,21-,23?/m0/s1
InChIKeyFQPDMOLFJCMSLA-NKQWIHQWSA-N
MW474.55 g/mol
LogP1.47
Rot. Bonds14

About (2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 58882403) has the molecular formula C23H38O10 and a molecular weight of 474.55 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID58882403
Molecular FormulaC23H38O10
Molecular Weight474.55 g/mol
Exact Mass474.25
IUPAC Name(2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCC1C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C23H38O10/c1-2-3-6-10-14-13(9-7-4-5-8-11-17(25)26)15(24)12-16(14)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h13-14,16,18-21,23,27-29H,2-12H2,1H3,(H,25,26)(H,30,31)/t13?,14?,16?,18-,19-,20+,21-,23?/m0/s1
InChIKeyFQPDMOLFJCMSLA-NKQWIHQWSA-N
XLogP1.47
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 58882403) is (2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCCC1C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)C1CCCCCCC(=O)O.
What is the InChIKey of (2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is FQPDMOLFJCMSLA-NKQWIHQWSA-N. The full InChI is InChI=1S/C23H38O10/c1-2-3-6-10-14-13(9-7-4-5-8-11-17(25)26)15(24)12-16(14)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h13-14,16,18-21,23,27-29H,2-12H2,1H3,(H,25,26)(H,30,31)/t13?,14?,16?,18-,19-,20+,21-,23?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 474.55 g/mol, XLogP of 1.47, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 58882403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).