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

C33H54O6 — CID 88728745

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

(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enal (PubChem CID 88728745) has the molecular formula C33H54O6 and a molecular weight of 546.79 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enal.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enal
• PubChem CID: 88728745
• Molecular Formula: C33H54O6
• Molecular Weight: 546.79 g/mol
• Exact Mass: 546.39
• IUPAC Name: (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enal
• SMILES: CCCC1CCC([C@@H](/C=C/[C@@H]2[C@@H](C/C=C\CCCC=O)[C@@H](OC3CCCCO3)C[C@H]2O)OC2CCCCO2)C1
• InChI: InChI=1S/C33H54O6/c1-2-12-25-16-17-26(23-25)30(38-32-14-7-10-21-36-32)19-18-27-28(13-6-4-3-5-9-20-34)31(24-29(27)35)39-33-15-8-11-22-37-33/h4,6,18-20,25-33,35H,2-3,5,7-17,21-24H2,1H3/b6-4-,19-18+/t25?,26?,27-,28-,29-,30-,31+,32?,33?/m1/s1
• InChIKey: NDZJGEAUZNXFGY-VSJJRKLRSA-N
• XLogP: 6.90
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.79
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-3-hydroxy-5-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enal?

The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enal (CID 88728745) is (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enal.

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

The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enal is CCCC1CCC([C@@H](/C=C/[C@@H]2[C@@H](C/C=C\CCCC=O)[C@@H](OC3CCCCO3)C[C@H]2O)OC2CCCCO2)C1.

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

The InChIKey is NDZJGEAUZNXFGY-VSJJRKLRSA-N. The full InChI is InChI=1S/C33H54O6/c1-2-12-25-16-17-26(23-25)30(38-32-14-7-10-21-36-32)19-18-27-28(13-6-4-3-5-9-20-34)31(24-29(27)35)39-33-15-8-11-22-37-33/h4,6,18-20,25-33,35H,2-3,5,7-17,21-24H2,1H3/b6-4-,19-18+/t25?,26?,27-,28-,29-,30-,31+,32?,33?/m1/s1.

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

(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enal has a molecular weight of 546.79 g/mol, XLogP of 6.90, 15 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,5S)-3-hydroxy-5-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enal is sourced from PubChem (CID 88728745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).