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

C25H38O4 — CID 57042402

IUPAC4-[(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
SMILESCC1C(=CCCC(=O)O)[C@@]2(C(C)C)CC[C@@H](O)[C@H](C#CC(O)C3CCCCC3)[C@@H]12
InChIInChI=1S/C25H38O4/c1-16(2)25-15-14-22(27)19(12-13-21(26)18-8-5-4-6-9-18)24(25)17(3)20(25)10-7-11-23(28)29/h10,16-19,21-22,24,26-27H,4-9,11,14-15H2,1-3H3,(H,28,29)/t17?,19-,21?,22+,24+,25-/m0/s1
InChIKeyZKMAYVUQOFMGCG-LWXXNCJASA-N
MW402.58 g/mol
LogP4.40
Rot. Bonds5

About 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

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 (PubChem CID 57042402) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID57042402
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name4-[(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
SMILESCC1C(=CCCC(=O)O)[C@@]2(C(C)C)CC[C@@H](O)[C@H](C#CC(O)C3CCCCC3)[C@@H]12
InChIInChI=1S/C25H38O4/c1-16(2)25-15-14-22(27)19(12-13-21(26)18-8-5-4-6-9-18)24(25)17(3)20(25)10-7-11-23(28)29/h10,16-19,21-22,24,26-27H,4-9,11,14-15H2,1-3H3,(H,28,29)/t17?,19-,21?,22+,24+,25-/m0/s1
InChIKeyZKMAYVUQOFMGCG-LWXXNCJASA-N
XLogP4.40
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.40
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(=CCCC(=O)O)[C@@]2(C(C)C)CC[C@@H](O)[C@H](C#CC(O)C3CCCCC3)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is ZKMAYVUQOFMGCG-LWXXNCJASA-N. The full InChI is InChI=1S/C25H38O4/c1-16(2)25-15-14-22(27)19(12-13-21(26)18-8-5-4-6-9-18)24(25)17(3)20(25)10-7-11-23(28)29/h10,16-19,21-22,24,26-27H,4-9,11,14-15H2,1-3H3,(H,28,29)/t17?,19-,21?,22+,24+,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 402.58 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57042402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).