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

C24H36O4 — CID 57230507

IUPAC5-[(1S,2R,3S,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-6-ethyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid
SMILESCC[C@@]12CC[C@H](O)[C@@H](C#CC(O)C3CCCCC3)[C@@H]1CC2=CCCCC(=O)O
InChIInChI=1S/C24H36O4/c1-2-24-15-14-22(26)19(12-13-21(25)17-8-4-3-5-9-17)20(24)16-18(24)10-6-7-11-23(27)28/h10,17,19-22,25-26H,2-9,11,14-16H2,1H3,(H,27,28)/t19-,20-,21?,22-,24-/m0/s1
InChIKeyOSKOLZDMRVATAP-MUJVWHHYSA-N
MW388.55 g/mol
LogP4.30
Rot. Bonds6

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

5-[(1S,2R,3S,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-6-ethyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid (PubChem CID 57230507) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 5-[(1S,2R,3S,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-6-ethyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid.

Molecular Properties

Compound Name5-[(1S,2R,3S,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-6-ethyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid
PubChem CID57230507
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name5-[(1S,2R,3S,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-6-ethyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid
SMILESCC[C@@]12CC[C@H](O)[C@@H](C#CC(O)C3CCCCC3)[C@@H]1CC2=CCCCC(=O)O
InChIInChI=1S/C24H36O4/c1-2-24-15-14-22(26)19(12-13-21(25)17-8-4-3-5-9-17)20(24)16-18(24)10-6-7-11-23(27)28/h10,17,19-22,25-26H,2-9,11,14-16H2,1H3,(H,27,28)/t19-,20-,21?,22-,24-/m0/s1
InChIKeyOSKOLZDMRVATAP-MUJVWHHYSA-N
XLogP4.30
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.30
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'}

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

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Launch Full Analysis

Related Compounds

(4E)-4-[(1S,2R,3S,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-6-ethyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 18642749
4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3,6-dihydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57065890
(4Z)-4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 70403756
(4E)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-(2,2,2-trifluoroethoxy)-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 22837611
methyl (4Z)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoate
CID 70403877
(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
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
4-[(1R,2S,3R,6R)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57110430
(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
(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
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
4-[2-[4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-ynyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 54542668

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R,3S,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-6-ethyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The IUPAC name of 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) is 5-[(1S,2R,3S,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-6-ethyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid.
What is the SMILES notation for 5-[(1S,2R,3S,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-6-ethyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The canonical SMILES for 5-[(1S,2R,3S,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-6-ethyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid is CC[C@@]12CC[C@H](O)[C@@H](C#CC(O)C3CCCCC3)[C@@H]1CC2=CCCCC(=O)O.
What is the InChIKey of 5-[(1S,2R,3S,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-6-ethyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The InChIKey is OSKOLZDMRVATAP-MUJVWHHYSA-N. The full InChI is InChI=1S/C24H36O4/c1-2-24-15-14-22(26)19(12-13-21(25)17-8-4-3-5-9-17)20(24)16-18(24)10-6-7-11-23(27)28/h10,17,19-22,25-26H,2-9,11,14-16H2,1H3,(H,27,28)/t19-,20-,21?,22-,24-/m0/s1.
What are the key properties of 5-[(1S,2R,3S,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-6-ethyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
5-[(1S,2R,3S,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-6-ethyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid has a molecular weight of 388.55 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R,3S,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-6-ethyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid is sourced from PubChem (CID 57230507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).