7-[(1R,2R,3R,5S)-2-[(3S)-7-methyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol

C36H60O7 — CID 57065071

About 7-[(1R,2R,3R,5S)-2-[(3S)-7-methyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol

7-[(1R,2R,3R,5S)-2-[(3S)-7-methyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol (PubChem CID 57065071) has the molecular formula C36H60O7 and a molecular weight of 604.87 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-2-[(3S)-7-methyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol.

Molecular Properties

• Compound Name: 7-[(1R,2R,3R,5S)-2-[(3S)-7-methyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol
• PubChem CID: 57065071
• Molecular Formula: C36H60O7
• Molecular Weight: 604.87 g/mol
• Exact Mass: 604.43
• IUPAC Name: 7-[(1R,2R,3R,5S)-2-[(3S)-7-methyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol
• SMILES: CC(C)=CCC[C@@H](C=C[C@@H]1[C@@H](CC=CCCCCO)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)OC1CCCCO1
• InChI: InChI=1S/C36H60O7/c1-28(2)15-14-16-29(41-34-18-7-11-24-38-34)21-22-31-30(17-6-4-3-5-10-23-37)32(42-35-19-8-12-25-39-35)27-33(31)43-36-20-9-13-26-40-36/h4,6,15,21-22,29-37H,3,5,7-14,16-20,23-27H2,1-2H3/t29-,30+,31+,32-,33+,34?,35?,36?/m0/s1
• InChIKey: WVABJISSADGNCM-ZYTVMIJXSA-N
• XLogP: 7.77
• TPSA: 75.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.87
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 7-[(1R,2R,3R,5S)-2-[(3S)-7-methyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol?

The IUPAC name of 7-[(1R,2R,3R,5S)-2-[(3S)-7-methyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol (CID 57065071) is 7-[(1R,2R,3R,5S)-2-[(3S)-7-methyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol.

What is the SMILES notation for 7-[(1R,2R,3R,5S)-2-[(3S)-7-methyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol?

The canonical SMILES for 7-[(1R,2R,3R,5S)-2-[(3S)-7-methyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol is CC(C)=CCC[C@@H](C=C[C@@H]1[C@@H](CC=CCCCCO)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)OC1CCCCO1.

What is the InChIKey of 7-[(1R,2R,3R,5S)-2-[(3S)-7-methyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol?

The InChIKey is WVABJISSADGNCM-ZYTVMIJXSA-N. The full InChI is InChI=1S/C36H60O7/c1-28(2)15-14-16-29(41-34-18-7-11-24-38-34)21-22-31-30(17-6-4-3-5-10-23-37)32(42-35-19-8-12-25-39-35)27-33(31)43-36-20-9-13-26-40-36/h4,6,15,21-22,29-37H,3,5,7-14,16-20,23-27H2,1-2H3/t29-,30+,31+,32-,33+,34?,35?,36?/m0/s1.

What are the key properties of 7-[(1R,2R,3R,5S)-2-[(3S)-7-methyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol?

7-[(1R,2R,3R,5S)-2-[(3S)-7-methyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol has a molecular weight of 604.87 g/mol, XLogP of 7.77, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,3R,5S)-2-[(3S)-7-methyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol is sourced from PubChem (CID 57065071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).