(5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid

C23H34O4 — CID 67932778

IUPAC(5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
SMILESCC1/C(=C\CCCC(=O)O)[C@H]2CC[C@@H](O)[C@H](C#CC(O)C3CCCCC3)[C@@H]12
InChIInChI=1S/C23H34O4/c1-15-17(9-5-6-10-22(26)27)18-11-14-21(25)19(23(15)18)12-13-20(24)16-7-3-2-4-8-16/h9,15-16,18-21,23-25H,2-8,10-11,14H2,1H3,(H,26,27)/b17-9+/t15?,18-,19+,20?,21-,23+/m1/s1
InChIKeyMLAWTHBKEGLCBR-QGVGOPPASA-N
MW374.52 g/mol
LogP3.77
Rot. Bonds5

About (5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid

(5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid (PubChem CID 67932778) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-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-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
PubChem CID67932778
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name(5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
SMILESCC1/C(=C\CCCC(=O)O)[C@H]2CC[C@@H](O)[C@H](C#CC(O)C3CCCCC3)[C@@H]12
InChIInChI=1S/C23H34O4/c1-15-17(9-5-6-10-22(26)27)18-11-14-21(25)19(23(15)18)12-13-20(24)16-7-3-2-4-8-16/h9,15-16,18-21,23-25H,2-8,10-11,14H2,1H3,(H,26,27)/b17-9+/t15?,18-,19+,20?,21-,23+/m1/s1
InChIKeyMLAWTHBKEGLCBR-QGVGOPPASA-N
XLogP3.77
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 53.77
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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Related Compounds

(1R,2R,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-7-(4-hydroxybutylidene)-8-methylbicyclo[4.2.0]octan-3-ol
CID 56625387
(5Z)-5-[(1R,2R,3S,6R)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 67932687
4-[(1S,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 56606398
(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 18608548
(4Z)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 70356623
(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 18604165
5-[(1S,2R,3S,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-6-ethyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 57230507
(4Z)-4-[(1R,2R,3S,6R)-3-hydroxy-2-[(5R)-3-hydroxy-5-methylnon-1-ynyl]-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67932783
4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-6-propan-2-yl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57042402
(5Z)-5-[(1S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanal
CID 88676481
(5Z)-5-[(1S,2S,3S,6S)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methoxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 70426746
(4Z)-4-[(1R,2R,3S,6R)-2-(4-cyclopentyl-3-hydroxybut-1-ynyl)-3-hydroxy-8-propyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67932679

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-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-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid (CID 67932778) is (5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-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-8-methyl-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-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid is CC1/C(=C\CCCC(=O)O)[C@H]2CC[C@@H](O)[C@H](C#CC(O)C3CCCCC3)[C@@H]12.
What is the InChIKey of (5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The InChIKey is MLAWTHBKEGLCBR-QGVGOPPASA-N. The full InChI is InChI=1S/C23H34O4/c1-15-17(9-5-6-10-22(26)27)18-11-14-21(25)19(23(15)18)12-13-20(24)16-7-3-2-4-8-16/h9,15-16,18-21,23-25H,2-8,10-11,14H2,1H3,(H,26,27)/b17-9+/t15?,18-,19+,20?,21-,23+/m1/s1.
What are the key properties of (5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
(5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid has a molecular weight of 374.52 g/mol, XLogP of 3.77, 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-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid is sourced from PubChem (CID 67932778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).