(Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-en-1-ol

C34H58O7 — CID 15518075

About (Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-en-1-ol

(Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-en-1-ol (PubChem CID 15518075) has the molecular formula C34H58O7 and a molecular weight of 578.83 g/mol. Its IUPAC name is (Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-en-1-ol.

Molecular Properties

• Compound Name: (Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-en-1-ol
• PubChem CID: 15518075
• Molecular Formula: C34H58O7
• Molecular Weight: 578.83 g/mol
• Exact Mass: 578.42
• IUPAC Name: (Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-en-1-ol
• SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCO)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)OC1CCCCO1
• InChI: InChI=1S/C34H58O7/c1-2-3-6-15-27(39-32-17-8-12-23-36-32)20-21-29-28(16-7-4-5-11-22-35)30(40-33-18-9-13-24-37-33)26-31(29)41-34-19-10-14-25-38-34/h4,7,20-21,27-35H,2-3,5-6,8-19,22-26H2,1H3/b7-4-,21-20+/t27-,28+,29+,30-,31+,32?,33?,34?/m0/s1
• InChIKey: NJJZJMCQERCEMB-INZDTZSJSA-N
• XLogP: 7.21
• TPSA: 75.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.83
LogP ≤ 5	7.21
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 (Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-en-1-ol?

The IUPAC name of (Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-en-1-ol (CID 15518075) is (Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-en-1-ol.

What is the SMILES notation for (Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-en-1-ol?

The canonical SMILES for (Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-en-1-ol is CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCO)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)OC1CCCCO1.

What is the InChIKey of (Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-en-1-ol?

The InChIKey is NJJZJMCQERCEMB-INZDTZSJSA-N. The full InChI is InChI=1S/C34H58O7/c1-2-3-6-15-27(39-32-17-8-12-23-36-32)20-21-29-28(16-7-4-5-11-22-35)30(40-33-18-9-13-24-37-33)26-31(29)41-34-19-10-14-25-38-34/h4,7,20-21,27-35H,2-3,5-6,8-19,22-26H2,1H3/b7-4-,21-20+/t27-,28+,29+,30-,31+,32?,33?,34?/m0/s1.

What are the key properties of (Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-en-1-ol?

(Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-en-1-ol has a molecular weight of 578.83 g/mol, XLogP of 7.21, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-en-1-ol is sourced from PubChem (CID 15518075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).