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

C32H52O7 — CID 70540149

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

(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoic acid (PubChem CID 70540149) has the molecular formula C32H52O7 and a molecular weight of 548.76 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoic acid
• PubChem CID: 70540149
• Molecular Formula: C32H52O7
• Molecular Weight: 548.76 g/mol
• Exact Mass: 548.37
• IUPAC Name: (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoic acid
• SMILES: CCCCC(C)(C)[C@@H](/C=C/[C@H]1C(=O)C[C@H](OC2CCCCO2)[C@@H]1C/C=C\CCCC(=O)O)OC1CCCCO1
• InChI: InChI=1S/C32H52O7/c1-4-5-20-32(2,3)28(39-31-17-11-13-22-37-31)19-18-24-25(14-8-6-7-9-15-29(34)35)27(23-26(24)33)38-30-16-10-12-21-36-30/h6,8,18-19,24-25,27-28,30-31H,4-5,7,9-17,20-23H2,1-3H3,(H,34,35)/b8-6-,19-18+/t24-,25-,27+,28-,30?,31?/m1/s1
• InChIKey: BQYKVLLSNLYRFS-CUIKTAAXSA-N
• XLogP: 6.99
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.76
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,5S)-2-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoic acid (CID 70540149) is (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoic acid.

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

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

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

The InChIKey is BQYKVLLSNLYRFS-CUIKTAAXSA-N. The full InChI is InChI=1S/C32H52O7/c1-4-5-20-32(2,3)28(39-31-17-11-13-22-37-31)19-18-24-25(14-8-6-7-9-15-29(34)35)27(23-26(24)33)38-30-16-10-12-21-36-30/h6,8,18-19,24-25,27-28,30-31H,4-5,7,9-17,20-23H2,1-3H3,(H,34,35)/b8-6-,19-18+/t24-,25-,27+,28-,30?,31?/m1/s1.

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

(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 548.76 g/mol, XLogP of 6.99, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70540149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).