(5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid

C22H32O4 — CID 18604232

IUPAC(5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid
SMILESO=C(O)CCC/C=C1\C[C@@H]2[C@@H](C#CC(O)C3CCCCC3)[C@H](O)CC[C@H]12
InChIInChI=1S/C22H32O4/c23-20(15-6-2-1-3-7-15)12-11-18-19-14-16(8-4-5-9-22(25)26)17(19)10-13-21(18)24/h8,15,17-21,23-24H,1-7,9-10,13-14H2,(H,25,26)/b16-8+/t17-,18-,19+,20?,21-/m1/s1
InChIKeyZTMPWKDZFMOTKY-LUSRIURNSA-N
MW360.49 g/mol
LogP3.52
Rot. Bonds5

About (5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid

(5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid (PubChem CID 18604232) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid.

Molecular Properties

Compound Name(5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid
PubChem CID18604232
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid
SMILESO=C(O)CCC/C=C1\C[C@@H]2[C@@H](C#CC(O)C3CCCCC3)[C@H](O)CC[C@H]12
InChIInChI=1S/C22H32O4/c23-20(15-6-2-1-3-7-15)12-11-18-19-14-16(8-4-5-9-22(25)26)17(19)10-13-21(18)24/h8,15,17-21,23-24H,1-7,9-10,13-14H2,(H,25,26)/b16-8+/t17-,18-,19+,20?,21-/m1/s1
InChIKeyZTMPWKDZFMOTKY-LUSRIURNSA-N
XLogP3.52
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The IUPAC name of (5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid (CID 18604232) is (5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid.
What is the SMILES notation for (5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The canonical SMILES for (5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid is O=C(O)CCC/C=C1\C[C@@H]2[C@@H](C#CC(O)C3CCCCC3)[C@H](O)CC[C@H]12.
What is the InChIKey of (5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The InChIKey is ZTMPWKDZFMOTKY-LUSRIURNSA-N. The full InChI is InChI=1S/C22H32O4/c23-20(15-6-2-1-3-7-15)12-11-18-19-14-16(8-4-5-9-22(25)26)17(19)10-13-21(18)24/h8,15,17-21,23-24H,1-7,9-10,13-14H2,(H,25,26)/b16-8+/t17-,18-,19+,20?,21-/m1/s1.
What are the key properties of (5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
(5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid has a molecular weight of 360.49 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid is sourced from PubChem (CID 18604232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).