methyl (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enoate

C25H35BrO4S — CID 58601341

About methyl (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enoate (PubChem CID 58601341) has the molecular formula C25H35BrO4S and a molecular weight of 511.52 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enoate
• PubChem CID: 58601341
• Molecular Formula: C25H35BrO4S
• Molecular Weight: 511.52 g/mol
• Exact Mass: 510.14
• IUPAC Name: methyl (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enoate
• SMILES: C=CC1CC(O)[C@H](C/C=C\CCCC(=O)OC)[C@H]1/C=C/[C@@H](O)CCc1cc(Br)c(C)s1
• InChI: InChI=1S/C25H35BrO4S/c1-4-18-15-24(28)22(9-7-5-6-8-10-25(29)30-3)21(18)14-12-19(27)11-13-20-16-23(26)17(2)31-20/h4-5,7,12,14,16,18-19,21-22,24,27-28H,1,6,8-11,13,15H2,2-3H3/b7-5-,14-12+/t18?,19-,21-,22+,24?/m0/s1
• InChIKey: QZUGHHCXFQACHT-MPAHKLBMSA-N
• XLogP: 5.76
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.52
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enoate (CID 58601341) is methyl (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enoate?

The canonical SMILES for methyl (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enoate is C=CC1CC(O)[C@H](C/C=C\CCCC(=O)OC)[C@H]1/C=C/[C@@H](O)CCc1cc(Br)c(C)s1.

What is the InChIKey of methyl (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enoate?

The InChIKey is QZUGHHCXFQACHT-MPAHKLBMSA-N. The full InChI is InChI=1S/C25H35BrO4S/c1-4-18-15-24(28)22(9-7-5-6-8-10-25(29)30-3)21(18)14-12-19(27)11-13-20-16-23(26)17(2)31-20/h4-5,7,12,14,16,18-19,21-22,24,27-28H,1,6,8-11,13,15H2,2-3H3/b7-5-,14-12+/t18?,19-,21-,22+,24?/m0/s1.

What are the key properties of methyl (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enoate?

methyl (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enoate has a molecular weight of 511.52 g/mol, XLogP of 5.76, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 58601341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).