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

C37H60O9 — CID 15518070

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

[(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]-2-oxohept-5-enyl] acetate (PubChem CID 15518070) has the molecular formula C37H60O9 and a molecular weight of 648.88 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]-2-oxohept-5-enyl] acetate.

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]-2-oxohept-5-enyl] acetate
• PubChem CID: 15518070
• Molecular Formula: C37H60O9
• Molecular Weight: 648.88 g/mol
• Exact Mass: 648.42
• 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]-2-oxohept-5-enyl] acetate
• SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCC(=O)COC(C)=O)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)OC1CCCCO1
• InChI: InChI=1S/C37H60O9/c1-3-4-6-16-30(44-35-18-9-12-23-40-35)21-22-32-31(17-8-5-7-15-29(39)27-43-28(2)38)33(45-36-19-10-13-24-41-36)26-34(32)46-37-20-11-14-25-42-37/h5,8,21-22,30-37H,3-4,6-7,9-20,23-27H2,1-2H3/b8-5-,22-21+/t30-,31+,32+,33-,34+,35?,36?,37?/m0/s1
• InChIKey: BFICIAJGASVMRR-HMYORQLISA-N
• XLogP: 7.35
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.88
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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]-2-oxohept-5-enyl] acetate?

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]-2-oxohept-5-enyl] acetate (CID 15518070) is [(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]-2-oxohept-5-enyl] acetate.

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]-2-oxohept-5-enyl] acetate?

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]-2-oxohept-5-enyl] acetate is CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCC(=O)COC(C)=O)[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]-2-oxohept-5-enyl] acetate?

The InChIKey is BFICIAJGASVMRR-HMYORQLISA-N. The full InChI is InChI=1S/C37H60O9/c1-3-4-6-16-30(44-35-18-9-12-23-40-35)21-22-32-31(17-8-5-7-15-29(39)27-43-28(2)38)33(45-36-19-10-13-24-41-36)26-34(32)46-37-20-11-14-25-42-37/h5,8,21-22,30-37H,3-4,6-7,9-20,23-27H2,1-2H3/b8-5-,22-21+/t30-,31+,32+,33-,34+,35?,36?,37?/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]-2-oxohept-5-enyl] acetate?

[(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]-2-oxohept-5-enyl] acetate has a molecular weight of 648.88 g/mol, XLogP of 7.35, 19 rotatable bonds, 0 hydrogen bond donors, and 9 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]-2-oxohept-5-enyl] acetate is sourced from PubChem (CID 15518070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).