6-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]hexanoic acid

C22H38O5 — CID 134812227

IUPAC6-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]hexanoic acid
SMILESCCCCC/C=C\C[C@H](O)/C=C/[C@@H]1[C@H](CCCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H38O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h6,8,14-15,17-21,23-25H,2-5,7,9-13,16H2,1H3,(H,26,27)/b8-6-,15-14+/t17-,18-,19+,20-,21+/m0/s1
InChIKeyGAAQHTDEQARKTH-NMKICDCOSA-N
MW382.54 g/mol
LogP3.82
Rot. Bonds14

About 6-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]hexanoic acid

6-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]hexanoic acid (PubChem CID 134812227) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 6-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]hexanoic acid.

Molecular Properties

Compound Name6-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]hexanoic acid
PubChem CID134812227
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name6-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]hexanoic acid
SMILESCCCCC/C=C\C[C@H](O)/C=C/[C@@H]1[C@H](CCCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H38O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h6,8,14-15,17-21,23-25H,2-5,7,9-13,16H2,1H3,(H,26,27)/b8-6-,15-14+/t17-,18-,19+,20-,21+/m0/s1
InChIKeyGAAQHTDEQARKTH-NMKICDCOSA-N
XLogP3.82
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]hexanoic 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 6-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]hexanoic acid?
The IUPAC name of 6-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]hexanoic acid (CID 134812227) is 6-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]hexanoic acid.
What is the SMILES notation for 6-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]hexanoic acid?
The canonical SMILES for 6-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]hexanoic acid is CCCCC/C=C\C[C@H](O)/C=C/[C@@H]1[C@H](CCCCCC(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of 6-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]hexanoic acid?
The InChIKey is GAAQHTDEQARKTH-NMKICDCOSA-N. The full InChI is InChI=1S/C22H38O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h6,8,14-15,17-21,23-25H,2-5,7,9-13,16H2,1H3,(H,26,27)/b8-6-,15-14+/t17-,18-,19+,20-,21+/m0/s1.
What are the key properties of 6-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]hexanoic acid?
6-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]hexanoic acid has a molecular weight of 382.54 g/mol, XLogP of 3.82, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]hexanoic acid is sourced from PubChem (CID 134812227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).