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

C39H66O8 — CID 70570234

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

[(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl] 2-methylpropanoate (PubChem CID 70570234) has the molecular formula C39H66O8 and a molecular weight of 662.95 g/mol. Its IUPAC name is [(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl] 2-methylpropanoate
• PubChem CID: 70570234
• Molecular Formula: C39H66O8
• Molecular Weight: 662.95 g/mol
• Exact Mass: 662.48
• IUPAC Name: [(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl] 2-methylpropanoate
• SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCCOC(=O)C(C)C)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)OC1CCCCO1
• InChI: InChI=1S/C39H66O8/c1-4-5-9-18-31(45-36-20-11-15-25-41-36)23-24-33-32(19-10-7-6-8-14-28-44-39(40)30(2)3)34(46-37-21-12-16-26-42-37)29-35(33)47-38-22-13-17-27-43-38/h7,10,23-24,30-38H,4-6,8-9,11-22,25-29H2,1-3H3/b10-7-,24-23+/t31-,32+,33+,34-,35+,36?,37?,38?/m0/s1
• InChIKey: GHJFUBIMULOJJR-AZIWLJIISA-N
• XLogP: 8.81
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.95
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl] 2-methylpropanoate?

The IUPAC name of [(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl] 2-methylpropanoate (CID 70570234) is [(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl] 2-methylpropanoate.

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

The canonical SMILES for [(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl] 2-methylpropanoate is CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCCOC(=O)C(C)C)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)OC1CCCCO1.

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

The InChIKey is GHJFUBIMULOJJR-AZIWLJIISA-N. The full InChI is InChI=1S/C39H66O8/c1-4-5-9-18-31(45-36-20-11-15-25-41-36)23-24-33-32(19-10-7-6-8-14-28-44-39(40)30(2)3)34(46-37-21-12-16-26-42-37)29-35(33)47-38-22-13-17-27-43-38/h7,10,23-24,30-38H,4-6,8-9,11-22,25-29H2,1-3H3/b10-7-,24-23+/t31-,32+,33+,34-,35+,36?,37?,38?/m0/s1.

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

[(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl] 2-methylpropanoate has a molecular weight of 662.95 g/mol, XLogP of 8.81, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl] 2-methylpropanoate is sourced from PubChem (CID 70570234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).