methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C32H53ClO6 — CID 139626843

About methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 139626843) has the molecular formula C32H53ClO6 and a molecular weight of 569.22 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
• PubChem CID: 139626843
• Molecular Formula: C32H53ClO6
• Molecular Weight: 569.22 g/mol
• Exact Mass: 568.35
• IUPAC Name: methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
• SMILES: CCCCCC(C)(/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@H](Cl)C[C@H]1OC1CCCCO1)OC1CCCCO1
• InChI: InChI=1S/C32H53ClO6/c1-4-5-12-20-32(2,39-31-18-11-14-23-37-31)21-19-26-25(15-8-6-7-9-16-29(34)35-3)27(33)24-28(26)38-30-17-10-13-22-36-30/h6,8,19,21,25-28,30-31H,4-5,7,9-18,20,22-24H2,1-3H3/b8-6-,21-19+/t25-,26-,27-,28-,30?,31?,32?/m1/s1
• InChIKey: WNVJQEMXFXNOAL-AAGBRTJGSA-N
• XLogP: 7.87
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.22
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 139626843) is methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is CCCCCC(C)(/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@H](Cl)C[C@H]1OC1CCCCO1)OC1CCCCO1.

What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The InChIKey is WNVJQEMXFXNOAL-AAGBRTJGSA-N. The full InChI is InChI=1S/C32H53ClO6/c1-4-5-12-20-32(2,39-31-18-11-14-23-37-31)21-19-26-25(15-8-6-7-9-16-29(34)35-3)27(33)24-28(26)38-30-17-10-13-22-36-30/h6,8,19,21,25-28,30-31H,4-5,7,9-18,20,22-24H2,1-3H3/b8-6-,21-19+/t25-,26-,27-,28-,30?,31?,32?/m1/s1.

What are the key properties of methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 569.22 g/mol, XLogP of 7.87, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 139626843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).