propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-(4-methylphenyl)sulfonylcyclopentyl]hept-5-enoate

C34H54O7S — CID 142660712

About propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-(4-methylphenyl)sulfonylcyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-(4-methylphenyl)sulfonylcyclopentyl]hept-5-enoate (PubChem CID 142660712) has the molecular formula C34H54O7S and a molecular weight of 606.87 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-(4-methylphenyl)sulfonylcyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-(4-methylphenyl)sulfonylcyclopentyl]hept-5-enoate
• PubChem CID: 142660712
• Molecular Formula: C34H54O7S
• Molecular Weight: 606.87 g/mol
• Exact Mass: 606.36
• IUPAC Name: propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-(4-methylphenyl)sulfonylcyclopentyl]hept-5-enoate
• SMILES: CCCCCCCC1(CC[C@@H]2[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]2S(=O)(=O)c2ccc(C)cc2)OCCO1
• InChI: InChI=1S/C34H54O7S/c1-5-6-7-10-13-21-34(39-23-24-40-34)22-20-30-29(14-11-8-9-12-15-33(36)41-26(2)3)31(35)25-32(30)42(37,38)28-18-16-27(4)17-19-28/h8,11,16-19,26,29-32,35H,5-7,9-10,12-15,20-25H2,1-4H3/b11-8-/t29-,30-,31+,32-/m1/s1
• InChIKey: TWHUXOHQOZGPKG-LRVNOZIESA-N
• XLogP: 7.09
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.87
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-(4-methylphenyl)sulfonylcyclopentyl]hept-5-enoate?

The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-(4-methylphenyl)sulfonylcyclopentyl]hept-5-enoate (CID 142660712) is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-(4-methylphenyl)sulfonylcyclopentyl]hept-5-enoate.

What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-(4-methylphenyl)sulfonylcyclopentyl]hept-5-enoate?

The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-(4-methylphenyl)sulfonylcyclopentyl]hept-5-enoate is CCCCCCCC1(CC[C@@H]2[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]2S(=O)(=O)c2ccc(C)cc2)OCCO1.

What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-(4-methylphenyl)sulfonylcyclopentyl]hept-5-enoate?

The InChIKey is TWHUXOHQOZGPKG-LRVNOZIESA-N. The full InChI is InChI=1S/C34H54O7S/c1-5-6-7-10-13-21-34(39-23-24-40-34)22-20-30-29(14-11-8-9-12-15-33(36)41-26(2)3)31(35)25-32(30)42(37,38)28-18-16-27(4)17-19-28/h8,11,16-19,26,29-32,35H,5-7,9-10,12-15,20-25H2,1-4H3/b11-8-/t29-,30-,31+,32-/m1/s1.

What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-(4-methylphenyl)sulfonylcyclopentyl]hept-5-enoate?

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-(4-methylphenyl)sulfonylcyclopentyl]hept-5-enoate has a molecular weight of 606.87 g/mol, XLogP of 7.09, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-(4-methylphenyl)sulfonylcyclopentyl]hept-5-enoate is sourced from PubChem (CID 142660712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).