(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-deuterio-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

C30H50O7 — CID 88768472

About (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-deuterio-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-deuterio-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (PubChem CID 88768472) has the molecular formula C30H50O7 and a molecular weight of 523.73 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-deuterio-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-deuterio-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
• PubChem CID: 88768472
• Molecular Formula: C30H50O7
• Molecular Weight: 523.73 g/mol
• Exact Mass: 523.36
• IUPAC Name: (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-deuterio-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
• SMILES: [2H][C@@](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1)(CCCCC)OC1CCCCO1
• InChI: InChI=1S/C30H50O7/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/h4,7,18-19,23-27,29-31H,2-3,5-6,8-17,20-22H2,1H3,(H,32,33)/b7-4-,19-18+/t23-,24+,25+,26-,27+,29?,30?/m0/s1/i23D
• InChIKey: DHDSQOQCUGLPLH-TWGDEELNSA-N
• XLogP: 6.14
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.73
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
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,3R,5S)-2-[(E,3S)-3-deuterio-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-deuterio-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (CID 88768472) is (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-deuterio-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

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

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

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

The InChIKey is DHDSQOQCUGLPLH-TWGDEELNSA-N. The full InChI is InChI=1S/C30H50O7/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/h4,7,18-19,23-27,29-31H,2-3,5-6,8-17,20-22H2,1H3,(H,32,33)/b7-4-,19-18+/t23-,24+,25+,26-,27+,29?,30?/m0/s1/i23D.

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

(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-deuterio-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid has a molecular weight of 523.73 g/mol, XLogP of 6.14, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-deuterio-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 88768472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).