7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-en-1-ol

C35H60O7 — CID 57099136

About 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-en-1-ol

7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-en-1-ol (PubChem CID 57099136) has the molecular formula C35H60O7 and a molecular weight of 592.86 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-en-1-ol.

Molecular Properties

• Compound Name: 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-en-1-ol
• PubChem CID: 57099136
• Molecular Formula: C35H60O7
• Molecular Weight: 592.86 g/mol
• Exact Mass: 592.43
• IUPAC Name: 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-en-1-ol
• SMILES: CCCCC[C@@H](C=C[C@@H]1[C@@H](CC=CCCCCO)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)OC1CCCCO1
• InChI: InChI=1S/C35H60O7/c1-2-3-7-16-28(40-33-18-9-13-24-37-33)21-22-30-29(17-8-5-4-6-12-23-36)31(41-34-19-10-14-25-38-34)27-32(30)42-35-20-11-15-26-39-35/h5,8,21-22,28-36H,2-4,6-7,9-20,23-27H2,1H3/t28-,29+,30+,31-,32+,33?,34?,35?/m0/s1
• InChIKey: FGRSCBKMDWMDIJ-SRAACZIUSA-N
• XLogP: 7.60
• TPSA: 75.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.86
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-en-1-ol?

The IUPAC name of 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-en-1-ol (CID 57099136) is 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-en-1-ol.

What is the SMILES notation for 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-en-1-ol?

The canonical SMILES for 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-en-1-ol is CCCCC[C@@H](C=C[C@@H]1[C@@H](CC=CCCCCO)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)OC1CCCCO1.

What is the InChIKey of 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-en-1-ol?

The InChIKey is FGRSCBKMDWMDIJ-SRAACZIUSA-N. The full InChI is InChI=1S/C35H60O7/c1-2-3-7-16-28(40-33-18-9-13-24-37-33)21-22-30-29(17-8-5-4-6-12-23-36)31(41-34-19-10-14-25-38-34)27-32(30)42-35-20-11-15-26-39-35/h5,8,21-22,28-36H,2-4,6-7,9-20,23-27H2,1H3/t28-,29+,30+,31-,32+,33?,34?,35?/m0/s1.

What are the key properties of 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-en-1-ol?

7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-en-1-ol has a molecular weight of 592.86 g/mol, XLogP of 7.60, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-en-1-ol is sourced from PubChem (CID 57099136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).