(Z)-7-[(1R,2R,3R)-2-[(E)-8-methoxy-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid

C32H52O8 — CID 70576514

About (Z)-7-[(1R,2R,3R)-2-[(E)-8-methoxy-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R)-2-[(E)-8-methoxy-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 70576514) has the molecular formula C32H52O8 and a molecular weight of 564.76 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-2-[(E)-8-methoxy-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2R,3R)-2-[(E)-8-methoxy-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid
• PubChem CID: 70576514
• Molecular Formula: C32H52O8
• Molecular Weight: 564.76 g/mol
• Exact Mass: 564.37
• IUPAC Name: (Z)-7-[(1R,2R,3R)-2-[(E)-8-methoxy-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid
• SMILES: COCCCCC(C)C(/C=C/[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)OC1CCCCO1
• InChI: InChI=1S/C32H52O8/c1-24(13-7-10-20-36-2)28(39-31-16-8-11-21-37-31)19-18-26-25(14-5-3-4-6-15-30(34)35)27(33)23-29(26)40-32-17-9-12-22-38-32/h3,5,18-19,24-26,28-29,31-32H,4,6-17,20-23H2,1-2H3,(H,34,35)/b5-3-,19-18+/t24?,25-,26-,28?,29-,31?,32?/m1/s1
• InChIKey: BOZPEJIBEFBCMI-SZDAJYIOSA-N
• XLogP: 6.23
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.76
LogP ≤ 5	6.23
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 (Z)-7-[(1R,2R,3R)-2-[(E)-8-methoxy-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(E)-8-methoxy-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid (CID 70576514) is (Z)-7-[(1R,2R,3R)-2-[(E)-8-methoxy-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1R,2R,3R)-2-[(E)-8-methoxy-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1R,2R,3R)-2-[(E)-8-methoxy-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid is COCCCCC(C)C(/C=C/[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)OC1CCCCO1.

What is the InChIKey of (Z)-7-[(1R,2R,3R)-2-[(E)-8-methoxy-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid?

The InChIKey is BOZPEJIBEFBCMI-SZDAJYIOSA-N. The full InChI is InChI=1S/C32H52O8/c1-24(13-7-10-20-36-2)28(39-31-16-8-11-21-37-31)19-18-26-25(14-5-3-4-6-15-30(34)35)27(33)23-29(26)40-32-17-9-12-22-38-32/h3,5,18-19,24-26,28-29,31-32H,4,6-17,20-23H2,1-2H3,(H,34,35)/b5-3-,19-18+/t24?,25-,26-,28?,29-,31?,32?/m1/s1.

What are the key properties of (Z)-7-[(1R,2R,3R)-2-[(E)-8-methoxy-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid?

(Z)-7-[(1R,2R,3R)-2-[(E)-8-methoxy-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 564.76 g/mol, XLogP of 6.23, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2R,3R)-2-[(E)-8-methoxy-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70576514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).