7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid

C32H54O7 — CID 22816533

About 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid

7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid (PubChem CID 22816533) has the molecular formula C32H54O7 and a molecular weight of 550.78 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid
• PubChem CID: 22816533
• Molecular Formula: C32H54O7
• Molecular Weight: 550.78 g/mol
• Exact Mass: 550.39
• IUPAC Name: 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid
• SMILES: CCCC1CC([C@@H](C=C[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2OC2CCCCO2)OC2CCCCO2)C1
• InChI: InChI=1S/C32H54O7/c1-2-11-23-20-24(21-23)28(38-31-14-7-9-18-36-31)17-16-26-25(12-5-3-4-6-13-30(34)35)27(33)22-29(26)39-32-15-8-10-19-37-32/h16-17,23-29,31-33H,2-15,18-22H2,1H3,(H,34,35)/t23?,24?,25-,26-,27+,28-,29-,31?,32?/m1/s1
• InChIKey: KFGVIOHBMASMGH-IFQNANKDSA-N
• XLogP: 6.61
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.78
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid?

The IUPAC name of 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid (CID 22816533) is 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid.

What is the SMILES notation for 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid?

The canonical SMILES for 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid is CCCC1CC([C@@H](C=C[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2OC2CCCCO2)OC2CCCCO2)C1.

What is the InChIKey of 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid?

The InChIKey is KFGVIOHBMASMGH-IFQNANKDSA-N. The full InChI is InChI=1S/C32H54O7/c1-2-11-23-20-24(21-23)28(38-31-14-7-9-18-36-31)17-16-26-25(12-5-3-4-6-13-30(34)35)27(33)22-29(26)39-32-15-8-10-19-37-32/h16-17,23-29,31-33H,2-15,18-22H2,1H3,(H,34,35)/t23?,24?,25-,26-,27+,28-,29-,31?,32?/m1/s1.

What are the key properties of 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid?

7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid has a molecular weight of 550.78 g/mol, XLogP of 6.61, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 22816533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).