7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid

C31H48O8 — CID 86744832

About 7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid

7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid (PubChem CID 86744832) has the molecular formula C31H48O8 and a molecular weight of 548.72 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid
• PubChem CID: 86744832
• Molecular Formula: C31H48O8
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.33
• IUPAC Name: 7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid
• SMILES: CC#CCC(C)[C@@H](/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1
• InChI: InChI=1S/C31H48O8/c1-3-4-11-22(2)27(38-30-14-7-9-18-36-30)17-16-24-25(20-23(32)12-5-6-13-29(34)35)26(33)21-28(24)39-31-15-8-10-19-37-31/h16-17,22,24-28,30-31,33H,5-15,18-21H2,1-2H3,(H,34,35)/b17-16+/t22?,24-,25-,26+,27-,28-,30?,31?/m1/s1
• InChIKey: BYTGPEFBHCVIHQ-IMSFJYNMSA-N
• XLogP: 5.02
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid?

The IUPAC name of 7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid (CID 86744832) is 7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid.

What is the SMILES notation for 7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid?

The canonical SMILES for 7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid is CC#CCC(C)[C@@H](/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1.

What is the InChIKey of 7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid?

The InChIKey is BYTGPEFBHCVIHQ-IMSFJYNMSA-N. The full InChI is InChI=1S/C31H48O8/c1-3-4-11-22(2)27(38-30-14-7-9-18-36-30)17-16-24-25(20-23(32)12-5-6-13-29(34)35)26(33)21-28(24)39-31-15-8-10-19-37-31/h16-17,22,24-28,30-31,33H,5-15,18-21H2,1-2H3,(H,34,35)/b17-16+/t22?,24-,25-,26+,27-,28-,30?,31?/m1/s1.

What are the key properties of 7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid?

7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid has a molecular weight of 548.72 g/mol, XLogP of 5.02, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid is sourced from PubChem (CID 86744832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).