(Z)-7-[(1R,2R,5S)-3,5-dihydroxy-2-[(E)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoic acid

C28H46O6 — CID 70512039

About (Z)-7-[(1R,2R,5S)-3,5-dihydroxy-2-[(E)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,5S)-3,5-dihydroxy-2-[(E)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoic acid (PubChem CID 70512039) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,5S)-3,5-dihydroxy-2-[(E)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2R,5S)-3,5-dihydroxy-2-[(E)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoic acid
• PubChem CID: 70512039
• Molecular Formula: C28H46O6
• Molecular Weight: 478.67 g/mol
• Exact Mass: 478.33
• IUPAC Name: (Z)-7-[(1R,2R,5S)-3,5-dihydroxy-2-[(E)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoic acid
• SMILES: CCCC1CCC(C(/C=C/[C@H]2C(O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)O)OC2CCCCO2)C1
• InChI: InChI=1S/C28H46O6/c1-2-9-20-13-14-21(18-20)26(34-28-12-7-8-17-33-28)16-15-23-22(24(29)19-25(23)30)10-5-3-4-6-11-27(31)32/h3,5,15-16,20-26,28-30H,2,4,6-14,17-19H2,1H3,(H,31,32)/b5-3-,16-15+/t20?,21?,22-,23-,24+,25?,26?,28?/m1/s1
• InChIKey: NRSQHFSFKZWPKG-HSSJHDDVSA-N
• XLogP: 5.23
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.67
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-3,5-dihydroxy-2-[(E)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,2R,5S)-3,5-dihydroxy-2-[(E)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoic acid (CID 70512039) is (Z)-7-[(1R,2R,5S)-3,5-dihydroxy-2-[(E)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoic acid.

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

The canonical SMILES for (Z)-7-[(1R,2R,5S)-3,5-dihydroxy-2-[(E)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoic acid is CCCC1CCC(C(/C=C/[C@H]2C(O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)O)OC2CCCCO2)C1.

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

The InChIKey is NRSQHFSFKZWPKG-HSSJHDDVSA-N. The full InChI is InChI=1S/C28H46O6/c1-2-9-20-13-14-21(18-20)26(34-28-12-7-8-17-33-28)16-15-23-22(24(29)19-25(23)30)10-5-3-4-6-11-27(31)32/h3,5,15-16,20-26,28-30H,2,4,6-14,17-19H2,1H3,(H,31,32)/b5-3-,16-15+/t20?,21?,22-,23-,24+,25?,26?,28?/m1/s1.

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

(Z)-7-[(1R,2R,5S)-3,5-dihydroxy-2-[(E)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 478.67 g/mol, XLogP of 5.23, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2R,5S)-3,5-dihydroxy-2-[(E)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70512039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).