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

C23H32O5 — CID 57049801

IUPAC4-[(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
SMILESCO[C@]12CC[C@@H](O)[C@H](C#CC(=O)C3CCCCC3)[C@H]1C(C)C2=CCCC(=O)O
InChIInChI=1S/C23H32O5/c1-15-18(9-6-10-21(26)27)23(28-2)14-13-20(25)17(22(15)23)11-12-19(24)16-7-4-3-5-8-16/h9,15-17,20,22,25H,3-8,10,13-14H2,1-2H3,(H,26,27)/t15?,17-,20+,22+,23-/m0/s1
InChIKeyZWRLCAYCPIFULW-XLWGEDTGSA-N
MW388.50 g/mol
LogP3.35
Rot. Bonds5

About 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

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 (PubChem CID 57049801) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID57049801
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name4-[(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
SMILESCO[C@]12CC[C@@H](O)[C@H](C#CC(=O)C3CCCCC3)[C@H]1C(C)C2=CCCC(=O)O
InChIInChI=1S/C23H32O5/c1-15-18(9-6-10-21(26)27)23(28-2)14-13-20(25)17(22(15)23)11-12-19(24)16-7-4-3-5-8-16/h9,15-17,20,22,25H,3-8,10,13-14H2,1-2H3,(H,26,27)/t15?,17-,20+,22+,23-/m0/s1
InChIKeyZWRLCAYCPIFULW-XLWGEDTGSA-N
XLogP3.35
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', '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-oxoprop-1-ynyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@]12CC[C@@H](O)[C@H](C#CC(=O)C3CCCCC3)[C@H]1C(C)C2=CCCC(=O)O.
What is the InChIKey of 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?
The InChIKey is ZWRLCAYCPIFULW-XLWGEDTGSA-N. The full InChI is InChI=1S/C23H32O5/c1-15-18(9-6-10-21(26)27)23(28-2)14-13-20(25)17(22(15)23)11-12-19(24)16-7-4-3-5-8-16/h9,15-17,20,22,25H,3-8,10,13-14H2,1-2H3,(H,26,27)/t15?,17-,20+,22+,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 388.50 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57049801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).