4-[(1S,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid

C25H38O4 — CID 56606398

IUPAC4-[(1S,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESCCCCC1C(=CCCC(=O)O)[C@H]2CC[C@@H](O)[C@H](C#CC(O)C3CCCCC3)[C@@H]12
InChIInChI=1S/C25H38O4/c1-2-3-10-19-18(11-7-12-24(28)29)20-13-16-23(27)21(25(19)20)14-15-22(26)17-8-5-4-6-9-17/h11,17,19-23,25-27H,2-10,12-13,16H2,1H3,(H,28,29)/t19?,20-,21+,22?,23-,25+/m1/s1
InChIKeyJHDOCZOBUGUQPN-OMWUCDPLSA-N
MW402.58 g/mol
LogP4.55
Rot. Bonds7

About 4-[(1S,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid

4-[(1S,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid (PubChem CID 56606398) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is 4-[(1S,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid.

Molecular Properties

Compound Name4-[(1S,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
PubChem CID56606398
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name4-[(1S,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESCCCCC1C(=CCCC(=O)O)[C@H]2CC[C@@H](O)[C@H](C#CC(O)C3CCCCC3)[C@@H]12
InChIInChI=1S/C25H38O4/c1-2-3-10-19-18(11-7-12-24(28)29)20-13-16-23(27)21(25(19)20)14-15-22(26)17-8-5-4-6-9-17/h11,17,19-23,25-27H,2-10,12-13,16H2,1H3,(H,28,29)/t19?,20-,21+,22?,23-,25+/m1/s1
InChIKeyJHDOCZOBUGUQPN-OMWUCDPLSA-N
XLogP4.55
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(1S,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid with MolForge

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Related Compounds

(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
(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)-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
(1R,2R,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-7-(4-hydroxybutylidene)-8-methylbicyclo[4.2.0]octan-3-ol
CID 56625387
(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-[(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
(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
(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-[(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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The IUPAC name of 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) is 4-[(1S,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid.
What is the SMILES notation for 4-[(1S,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The canonical SMILES for 4-[(1S,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid is CCCCC1C(=CCCC(=O)O)[C@H]2CC[C@@H](O)[C@H](C#CC(O)C3CCCCC3)[C@@H]12.
What is the InChIKey of 4-[(1S,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The InChIKey is JHDOCZOBUGUQPN-OMWUCDPLSA-N. The full InChI is InChI=1S/C25H38O4/c1-2-3-10-19-18(11-7-12-24(28)29)20-13-16-23(27)21(25(19)20)14-15-22(26)17-8-5-4-6-9-17/h11,17,19-23,25-27H,2-10,12-13,16H2,1H3,(H,28,29)/t19?,20-,21+,22?,23-,25+/m1/s1.
What are the key properties of 4-[(1S,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
4-[(1S,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid has a molecular weight of 402.58 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid is sourced from PubChem (CID 56606398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).