methyl 7-[(1R,2R,3R,5S)-5-bromo-2-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C32H53BrO6 — CID 56615098

About methyl 7-[(1R,2R,3R,5S)-5-bromo-2-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

methyl 7-[(1R,2R,3R,5S)-5-bromo-2-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 56615098) has the molecular formula C32H53BrO6 and a molecular weight of 613.67 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-5-bromo-2-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl 7-[(1R,2R,3R,5S)-5-bromo-2-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
• PubChem CID: 56615098
• Molecular Formula: C32H53BrO6
• Molecular Weight: 613.67 g/mol
• Exact Mass: 612.30
• IUPAC Name: methyl 7-[(1R,2R,3R,5S)-5-bromo-2-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
• SMILES: CCCCC(C)[C@@H](C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@@H](Br)C[C@H]1OC1CCCCO1)OC1CCCCO1
• InChI: InChI=1S/C32H53BrO6/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/h6,8,19-20,24-29,31-32H,4-5,7,9-18,21-23H2,1-3H3/t24?,25-,26-,27+,28-,29-,31?,32?/m1/s1
• InChIKey: QOTUNNLGMNJMRJ-MBUKZOFISA-N
• XLogP: 7.88
• 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	613.67
LogP ≤ 5	7.88
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 7-[(1R,2R,3R,5S)-5-bromo-2-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-bromo-2-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 56615098) is methyl 7-[(1R,2R,3R,5S)-5-bromo-2-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

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

The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-5-bromo-2-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is CCCCC(C)[C@@H](C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@@H](Br)C[C@H]1OC1CCCCO1)OC1CCCCO1.

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

The InChIKey is QOTUNNLGMNJMRJ-MBUKZOFISA-N. The full InChI is InChI=1S/C32H53BrO6/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/h6,8,19-20,24-29,31-32H,4-5,7,9-18,21-23H2,1-3H3/t24?,25-,26-,27+,28-,29-,31?,32?/m1/s1.

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

methyl 7-[(1R,2R,3R,5S)-5-bromo-2-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 613.67 g/mol, XLogP of 7.88, 16 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,5S)-5-bromo-2-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 56615098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).