methyl (Z,4S,5S,6R)-4,5,6-tris(phenylmethoxy)-7,7-bis(propylsulfanyl)hept-2-enoate

C35H44O5S2 — CID 101131344

About methyl (Z,4S,5S,6R)-4,5,6-tris(phenylmethoxy)-7,7-bis(propylsulfanyl)hept-2-enoate

methyl (Z,4S,5S,6R)-4,5,6-tris(phenylmethoxy)-7,7-bis(propylsulfanyl)hept-2-enoate (PubChem CID 101131344) has the molecular formula C35H44O5S2 and a molecular weight of 608.87 g/mol. Its IUPAC name is methyl (Z,4S,5S,6R)-4,5,6-tris(phenylmethoxy)-7,7-bis(propylsulfanyl)hept-2-enoate.

Molecular Properties

• Compound Name: methyl (Z,4S,5S,6R)-4,5,6-tris(phenylmethoxy)-7,7-bis(propylsulfanyl)hept-2-enoate
• PubChem CID: 101131344
• Molecular Formula: C35H44O5S2
• Molecular Weight: 608.87 g/mol
• Exact Mass: 608.26
• IUPAC Name: methyl (Z,4S,5S,6R)-4,5,6-tris(phenylmethoxy)-7,7-bis(propylsulfanyl)hept-2-enoate
• SMILES: CCCSC(SCCC)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](/C=C\C(=O)OC)OCc1ccccc1
• InChI: InChI=1S/C35H44O5S2/c1-4-23-41-35(42-24-5-2)34(40-27-30-19-13-8-14-20-30)33(39-26-29-17-11-7-12-18-29)31(21-22-32(36)37-3)38-25-28-15-9-6-10-16-28/h6-22,31,33-35H,4-5,23-27H2,1-3H3/b22-21-/t31-,33-,34+/m0/s1
• InChIKey: UPWOAUHCWONCER-YSRPSJGWSA-N
• XLogP: 8.08
• TPSA: 53.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.87
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z,4S,5S,6R)-4,5,6-tris(phenylmethoxy)-7,7-bis(propylsulfanyl)hept-2-enoate?

The IUPAC name of methyl (Z,4S,5S,6R)-4,5,6-tris(phenylmethoxy)-7,7-bis(propylsulfanyl)hept-2-enoate (CID 101131344) is methyl (Z,4S,5S,6R)-4,5,6-tris(phenylmethoxy)-7,7-bis(propylsulfanyl)hept-2-enoate.

What is the SMILES notation for methyl (Z,4S,5S,6R)-4,5,6-tris(phenylmethoxy)-7,7-bis(propylsulfanyl)hept-2-enoate?

The canonical SMILES for methyl (Z,4S,5S,6R)-4,5,6-tris(phenylmethoxy)-7,7-bis(propylsulfanyl)hept-2-enoate is CCCSC(SCCC)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](/C=C\C(=O)OC)OCc1ccccc1.

What is the InChIKey of methyl (Z,4S,5S,6R)-4,5,6-tris(phenylmethoxy)-7,7-bis(propylsulfanyl)hept-2-enoate?

The InChIKey is UPWOAUHCWONCER-YSRPSJGWSA-N. The full InChI is InChI=1S/C35H44O5S2/c1-4-23-41-35(42-24-5-2)34(40-27-30-19-13-8-14-20-30)33(39-26-29-17-11-7-12-18-29)31(21-22-32(36)37-3)38-25-28-15-9-6-10-16-28/h6-22,31,33-35H,4-5,23-27H2,1-3H3/b22-21-/t31-,33-,34+/m0/s1.

What are the key properties of methyl (Z,4S,5S,6R)-4,5,6-tris(phenylmethoxy)-7,7-bis(propylsulfanyl)hept-2-enoate?

methyl (Z,4S,5S,6R)-4,5,6-tris(phenylmethoxy)-7,7-bis(propylsulfanyl)hept-2-enoate has a molecular weight of 608.87 g/mol, XLogP of 8.08, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z,4S,5S,6R)-4,5,6-tris(phenylmethoxy)-7,7-bis(propylsulfanyl)hept-2-enoate is sourced from PubChem (CID 101131344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).