(2S,3S,4S,5R)-6-[1-[2-(6-carboxyhexyl)-5-hydroxy-3-oxocyclopentyl]pentan-3-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C23H38O11 — CID 58882426

IUPAC(2S,3S,4S,5R)-6-[1-[2-(6-carboxyhexyl)-5-hydroxy-3-oxocyclopentyl]pentan-3-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCC(CCC1C(O)CC(=O)C1CCCCCCC(=O)O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H38O11/c1-2-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-10-14-13(15(24)11-16(14)25)7-5-3-4-6-8-17(26)27/h12-14,16,18-21,23,25,28-30H,2-11H2,1H3,(H,26,27)(H,31,32)/t12?,13?,14?,16?,18-,19-,20+,21-,23?/m0/s1
InChIKeyDWFDLIJIWKMJQJ-FJOGCLELSA-N
MW490.55 g/mol
LogP0.45
Rot. Bonds14

About (2S,3S,4S,5R)-6-[1-[2-(6-carboxyhexyl)-5-hydroxy-3-oxocyclopentyl]pentan-3-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[1-[2-(6-carboxyhexyl)-5-hydroxy-3-oxocyclopentyl]pentan-3-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 58882426) has the molecular formula C23H38O11 and a molecular weight of 490.55 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[1-[2-(6-carboxyhexyl)-5-hydroxy-3-oxocyclopentyl]pentan-3-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[1-[2-(6-carboxyhexyl)-5-hydroxy-3-oxocyclopentyl]pentan-3-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID58882426
Molecular FormulaC23H38O11
Molecular Weight490.55 g/mol
Exact Mass490.24
IUPAC Name(2S,3S,4S,5R)-6-[1-[2-(6-carboxyhexyl)-5-hydroxy-3-oxocyclopentyl]pentan-3-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCC(CCC1C(O)CC(=O)C1CCCCCCC(=O)O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H38O11/c1-2-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-10-14-13(15(24)11-16(14)25)7-5-3-4-6-8-17(26)27/h12-14,16,18-21,23,25,28-30H,2-11H2,1H3,(H,26,27)(H,31,32)/t12?,13?,14?,16?,18-,19-,20+,21-,23?/m0/s1
InChIKeyDWFDLIJIWKMJQJ-FJOGCLELSA-N
XLogP0.45
TPSA191.05 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 50.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R)-6-[1-[2-(6-carboxyhexyl)-5-hydroxy-3-oxocyclopentyl]pentan-3-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[1-[2-(6-carboxyhexyl)-5-hydroxy-3-oxocyclopentyl]pentan-3-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[1-[2-(6-carboxyhexyl)-5-hydroxy-3-oxocyclopentyl]pentan-3-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 58882426) is (2S,3S,4S,5R)-6-[1-[2-(6-carboxyhexyl)-5-hydroxy-3-oxocyclopentyl]pentan-3-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[1-[2-(6-carboxyhexyl)-5-hydroxy-3-oxocyclopentyl]pentan-3-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[1-[2-(6-carboxyhexyl)-5-hydroxy-3-oxocyclopentyl]pentan-3-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCC(CCC1C(O)CC(=O)C1CCCCCCC(=O)O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-6-[1-[2-(6-carboxyhexyl)-5-hydroxy-3-oxocyclopentyl]pentan-3-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is DWFDLIJIWKMJQJ-FJOGCLELSA-N. The full InChI is InChI=1S/C23H38O11/c1-2-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-10-14-13(15(24)11-16(14)25)7-5-3-4-6-8-17(26)27/h12-14,16,18-21,23,25,28-30H,2-11H2,1H3,(H,26,27)(H,31,32)/t12?,13?,14?,16?,18-,19-,20+,21-,23?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[1-[2-(6-carboxyhexyl)-5-hydroxy-3-oxocyclopentyl]pentan-3-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[1-[2-(6-carboxyhexyl)-5-hydroxy-3-oxocyclopentyl]pentan-3-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 490.55 g/mol, XLogP of 0.45, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[1-[2-(6-carboxyhexyl)-5-hydroxy-3-oxocyclopentyl]pentan-3-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 58882426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).