7-[(1R,2R,5S)-5-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]hepta-2,5-dienoic acid

C33H50O7 — CID 56617019

About 7-[(1R,2R,5S)-5-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]hepta-2,5-dienoic acid

7-[(1R,2R,5S)-5-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]hepta-2,5-dienoic acid (PubChem CID 56617019) has the molecular formula C33H50O7 and a molecular weight of 558.76 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-5-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]hepta-2,5-dienoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R,5S)-5-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]hepta-2,5-dienoic acid
• PubChem CID: 56617019
• Molecular Formula: C33H50O7
• Molecular Weight: 558.76 g/mol
• Exact Mass: 558.36
• IUPAC Name: 7-[(1R,2R,5S)-5-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]hepta-2,5-dienoic acid
• SMILES: CCCC1CCC([C@@H](C=C[C@H]2C(=O)C[C@H](OC3CCCCO3)[C@@H]2CC=CCC=CC(=O)O)OC2CCCCO2)C1
• InChI: InChI=1S/C33H50O7/c1-2-11-24-16-17-25(22-24)29(39-32-14-7-9-20-37-32)19-18-26-27(12-5-3-4-6-13-31(35)36)30(23-28(26)34)40-33-15-8-10-21-38-33/h3,5-6,13,18-19,24-27,29-30,32-33H,2,4,7-12,14-17,20-23H2,1H3,(H,35,36)/t24?,25?,26-,27-,29-,30+,32?,33?/m1/s1
• InChIKey: XFGMHPXHZFOKJR-BSLRCNMWSA-N
• XLogP: 6.76
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.76
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,5S)-5-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]hepta-2,5-dienoic acid?

The IUPAC name of 7-[(1R,2R,5S)-5-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]hepta-2,5-dienoic acid (CID 56617019) is 7-[(1R,2R,5S)-5-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]hepta-2,5-dienoic acid.

What is the SMILES notation for 7-[(1R,2R,5S)-5-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]hepta-2,5-dienoic acid?

The canonical SMILES for 7-[(1R,2R,5S)-5-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]hepta-2,5-dienoic acid is CCCC1CCC([C@@H](C=C[C@H]2C(=O)C[C@H](OC3CCCCO3)[C@@H]2CC=CCC=CC(=O)O)OC2CCCCO2)C1.

What is the InChIKey of 7-[(1R,2R,5S)-5-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]hepta-2,5-dienoic acid?

The InChIKey is XFGMHPXHZFOKJR-BSLRCNMWSA-N. The full InChI is InChI=1S/C33H50O7/c1-2-11-24-16-17-25(22-24)29(39-32-14-7-9-20-37-32)19-18-26-27(12-5-3-4-6-13-31(35)36)30(23-28(26)34)40-33-15-8-10-21-38-33/h3,5-6,13,18-19,24-27,29-30,32-33H,2,4,7-12,14-17,20-23H2,1H3,(H,35,36)/t24?,25?,26-,27-,29-,30+,32?,33?/m1/s1.

What are the key properties of 7-[(1R,2R,5S)-5-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]hepta-2,5-dienoic acid?

7-[(1R,2R,5S)-5-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]hepta-2,5-dienoic acid has a molecular weight of 558.76 g/mol, XLogP of 6.76, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,5S)-5-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]hepta-2,5-dienoic acid is sourced from PubChem (CID 56617019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).