methyl (Z)-7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-2-[(E,3R)-4-(2-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate

C30H36BrFO6 — CID 59909479

About methyl (Z)-7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-2-[(E,3R)-4-(2-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-2-[(E,3R)-4-(2-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate (PubChem CID 59909479) has the molecular formula C30H36BrFO6 and a molecular weight of 591.51 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-2-[(E,3R)-4-(2-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-2-[(E,3R)-4-(2-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate
• PubChem CID: 59909479
• Molecular Formula: C30H36BrFO6
• Molecular Weight: 591.51 g/mol
• Exact Mass: 590.17
• IUPAC Name: methyl (Z)-7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-2-[(E,3R)-4-(2-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate
• SMILES: COC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccccc2F)[C@H](OCc2ccccc2Br)C[C@@H]1O
• InChI: InChI=1S/C30H36BrFO6/c1-36-30(35)15-5-3-2-4-11-23-24(17-16-22(33)20-38-28-14-9-8-13-26(28)32)29(18-27(23)34)37-19-21-10-6-7-12-25(21)31/h2,4,6-10,12-14,16-17,22-24,27,29,33-34H,3,5,11,15,18-20H2,1H3/b4-2-,17-16+/t22-,23-,24-,27+,29-/m1/s1
• InChIKey: SHYKIYJKVLLAJX-PCHHYYAKSA-N
• XLogP: 5.76
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.51
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
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 (Z)-7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-2-[(E,3R)-4-(2-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-2-[(E,3R)-4-(2-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate (CID 59909479) is methyl (Z)-7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-2-[(E,3R)-4-(2-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-2-[(E,3R)-4-(2-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate?

The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-2-[(E,3R)-4-(2-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccccc2F)[C@H](OCc2ccccc2Br)C[C@@H]1O.

What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-2-[(E,3R)-4-(2-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate?

The InChIKey is SHYKIYJKVLLAJX-PCHHYYAKSA-N. The full InChI is InChI=1S/C30H36BrFO6/c1-36-30(35)15-5-3-2-4-11-23-24(17-16-22(33)20-38-28-14-9-8-13-26(28)32)29(18-27(23)34)37-19-21-10-6-7-12-25(21)31/h2,4,6-10,12-14,16-17,22-24,27,29,33-34H,3,5,11,15,18-20H2,1H3/b4-2-,17-16+/t22-,23-,24-,27+,29-/m1/s1.

What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-2-[(E,3R)-4-(2-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate?

methyl (Z)-7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-2-[(E,3R)-4-(2-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate has a molecular weight of 591.51 g/mol, XLogP of 5.76, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-2-[(E,3R)-4-(2-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 59909479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).