methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate

C32H55FO6 — CID 70363420

About methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate

methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate (PubChem CID 70363420) has the molecular formula C32H55FO6 and a molecular weight of 554.78 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate.

Molecular Properties

• Compound Name: methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
• PubChem CID: 70363420
• Molecular Formula: C32H55FO6
• Molecular Weight: 554.78 g/mol
• Exact Mass: 554.40
• IUPAC Name: methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
• SMILES: CCCCC(C)[C@@H](/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@H](F)C[C@H]1OC1CCCCO1)OC1CCCCO1
• InChI: InChI=1S/C32H55FO6/c1-4-5-14-24(2)28(38-31-17-10-12-21-36-31)20-19-26-25(15-8-6-7-9-16-30(34)35-3)27(33)23-29(26)39-32-18-11-13-22-37-32/h19-20,24-29,31-32H,4-18,21-23H2,1-3H3/b20-19+/t24?,25-,26-,27-,28-,29-,31?,32?/m1/s1
• InChIKey: QIMMNVHXMOAIKL-XSUOUALTSA-N
• XLogP: 7.68
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.78
LogP ≤ 5	7.68
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?

The IUPAC name of methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate (CID 70363420) is methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate.

What is the SMILES notation for methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?

The canonical SMILES for methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate is CCCCC(C)[C@@H](/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@H](F)C[C@H]1OC1CCCCO1)OC1CCCCO1.

What is the InChIKey of methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?

The InChIKey is QIMMNVHXMOAIKL-XSUOUALTSA-N. The full InChI is InChI=1S/C32H55FO6/c1-4-5-14-24(2)28(38-31-17-10-12-21-36-31)20-19-26-25(15-8-6-7-9-16-30(34)35-3)27(33)23-29(26)39-32-18-11-13-22-37-32/h19-20,24-29,31-32H,4-18,21-23H2,1-3H3/b20-19+/t24?,25-,26-,27-,28-,29-,31?,32?/m1/s1.

What are the key properties of methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?

methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate has a molecular weight of 554.78 g/mol, XLogP of 7.68, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 70363420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).