methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-acetylsulfanyl-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate

C27H44O7S — CID 90734957

About methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-acetylsulfanyl-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate

methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-acetylsulfanyl-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate (PubChem CID 90734957) has the molecular formula C27H44O7S and a molecular weight of 512.71 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-acetylsulfanyl-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-acetylsulfanyl-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
• PubChem CID: 90734957
• Molecular Formula: C27H44O7S
• Molecular Weight: 512.71 g/mol
• Exact Mass: 512.28
• IUPAC Name: methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-acetylsulfanyl-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
• SMILES: CCCCCC1(CC[C@@H]2[C@@H](CC=CCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]2SC(C)=O)OCCO1
• InChI: InChI=1S/C27H44O7S/c1-5-6-11-15-27(32-17-18-33-27)16-14-23-22(12-9-7-8-10-13-26(30)31-4)24(34-20(2)28)19-25(23)35-21(3)29/h7,9,22-25H,5-6,8,10-19H2,1-4H3/t22-,23-,24+,25-/m1/s1
• InChIKey: OXKUPXLJNFQMRN-ZKGSSEMHSA-N
• XLogP: 5.60
• TPSA: 88.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.71
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-acetylsulfanyl-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?

The IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-acetylsulfanyl-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate (CID 90734957) is methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-acetylsulfanyl-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-acetylsulfanyl-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-acetylsulfanyl-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate is CCCCCC1(CC[C@@H]2[C@@H](CC=CCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]2SC(C)=O)OCCO1.

What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-acetylsulfanyl-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?

The InChIKey is OXKUPXLJNFQMRN-ZKGSSEMHSA-N. The full InChI is InChI=1S/C27H44O7S/c1-5-6-11-15-27(32-17-18-33-27)16-14-23-22(12-9-7-8-10-13-26(30)31-4)24(34-20(2)28)19-25(23)35-21(3)29/h7,9,22-25H,5-6,8,10-19H2,1-4H3/t22-,23-,24+,25-/m1/s1.

What are the key properties of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-acetylsulfanyl-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?

methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-acetylsulfanyl-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate has a molecular weight of 512.71 g/mol, XLogP of 5.60, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-acetylsulfanyl-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 90734957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).