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

C26H40O5 — CID 57110430

IUPAC4-[(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
SMILESCCCCC1C(=CCCC(=O)O)[C@@]2(OC)CC[C@@H](O)[C@H](C#CC(O)C3CCCCC3)[C@@H]12
InChIInChI=1S/C26H40O5/c1-3-4-11-19-21(12-8-13-24(29)30)26(31-2)17-16-23(28)20(25(19)26)14-15-22(27)18-9-6-5-7-10-18/h12,18-20,22-23,25,27-28H,3-11,13,16-17H2,1-2H3,(H,29,30)/t19?,20-,22?,23+,25+,26-/m0/s1
InChIKeyAYAZRFANEBPZMT-MTQHUPLNSA-N
MW432.60 g/mol
LogP4.31
Rot. Bonds8

About 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

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 (PubChem CID 57110430) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID57110430
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name4-[(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
SMILESCCCCC1C(=CCCC(=O)O)[C@@]2(OC)CC[C@@H](O)[C@H](C#CC(O)C3CCCCC3)[C@@H]12
InChIInChI=1S/C26H40O5/c1-3-4-11-19-21(12-8-13-24(29)30)26(31-2)17-16-23(28)20(25(19)26)14-15-22(27)18-9-6-5-7-10-18/h12,18-20,22-23,25,27-28H,3-11,13,16-17H2,1-2H3,(H,29,30)/t19?,20-,22?,23+,25+,26-/m0/s1
InChIKeyAYAZRFANEBPZMT-MTQHUPLNSA-N
XLogP4.31
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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-[(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)-2-(3-cyclohexyl-3-oxoprop-1-ynyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57049801
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
4-[(1S,2R,3S,6R)-8-ethyl-3-hydroxy-2-(3-hydroxydec-1-ynyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57230115
4-(2-ethynyl-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene)butanoic acid
CID 54256444
(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
(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
5-[(1S,2S,3S,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 70425901
4-[(1R,2R,3R,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67929713
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC1C(=CCCC(=O)O)[C@@]2(OC)CC[C@@H](O)[C@H](C#CC(O)C3CCCCC3)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is AYAZRFANEBPZMT-MTQHUPLNSA-N. The full InChI is InChI=1S/C26H40O5/c1-3-4-11-19-21(12-8-13-24(29)30)26(31-2)17-16-23(28)20(25(19)26)14-15-22(27)18-9-6-5-7-10-18/h12,18-20,22-23,25,27-28H,3-11,13,16-17H2,1-2H3,(H,29,30)/t19?,20-,22?,23+,25+,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 432.60 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57110430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).