(Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid

C30H44O7 — CID 70588482

About (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 70588482) has the molecular formula C30H44O7 and a molecular weight of 516.68 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid
• PubChem CID: 70588482
• Molecular Formula: C30H44O7
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.31
• IUPAC Name: (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid
• SMILES: CC#CCC[C@@H](/C=C/[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)OC1CCCCO1
• InChI: InChI=1S/C30H44O7/c1-2-3-6-13-23(36-29-16-9-11-20-34-29)18-19-25-24(14-7-4-5-8-15-28(32)33)26(31)22-27(25)37-30-17-10-12-21-35-30/h4,7,18-19,23-25,27,29-30H,5-6,8-17,20-22H2,1H3,(H,32,33)/b7-4-,19-18+/t23-,24+,25+,27+,29?,30?/m0/s1
• InChIKey: PVXJHNHNDCFKJX-YBRBZJGASA-N
• XLogP: 5.58
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	5.58
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 70588482) is (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid is CC#CCC[C@@H](/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)-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid?

The InChIKey is PVXJHNHNDCFKJX-YBRBZJGASA-N. The full InChI is InChI=1S/C30H44O7/c1-2-3-6-13-23(36-29-16-9-11-20-34-29)18-19-25-24(14-7-4-5-8-15-28(32)33)26(31)22-27(25)37-30-17-10-12-21-35-30/h4,7,18-19,23-25,27,29-30H,5-6,8-17,20-22H2,1H3,(H,32,33)/b7-4-,19-18+/t23-,24+,25+,27+,29?,30?/m0/s1.

What are the key properties of (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid?

(Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 516.68 g/mol, XLogP of 5.58, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70588482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).