cis-methyl (1S,2R)-1-[(E)-5,5-bis(benzenesulfonyl)pent-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate

C30H40O7S2Si — CID 11114700

About cis-methyl (1S,2R)-1-[(E)-5,5-bis(benzenesulfonyl)pent-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate

cis-methyl (1S,2R)-1-[(E)-5,5-bis(benzenesulfonyl)pent-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate (PubChem CID 11114700) has the molecular formula C30H40O7S2Si and a molecular weight of 604.86 g/mol. Its IUPAC name is cis-methyl (1S,2R)-1-[(E)-5,5-bis(benzenesulfonyl)pent-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cis-methyl (1S,2R)-1-[(E)-5,5-bis(benzenesulfonyl)pent-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 11114700
• Molecular Formula: C30H40O7S2Si
• Molecular Weight: 604.86 g/mol
• Exact Mass: 604.20
• IUPAC Name: cis-methyl (1S,2R)-1-[(E)-5,5-bis(benzenesulfonyl)pent-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=C[C@]1(O[Si](C)(C)C(C)(C)C)C[C@]1(C/C=C/CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C30H40O7S2Si/c1-8-30(37-40(6,7)28(2,3)4)23-29(30,27(31)36-5)22-16-15-21-26(38(32,33)24-17-11-9-12-18-24)39(34,35)25-19-13-10-14-20-25/h8-20,26H,1,21-23H2,2-7H3/b16-15+/t29-,30+/m1/s1
• InChIKey: YSMWOALQHPTBOB-MASLKLJGSA-N
• XLogP: 6.11
• TPSA: 103.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.86
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-1-[(E)-5,5-bis(benzenesulfonyl)pent-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of cis-methyl (1S,2R)-1-[(E)-5,5-bis(benzenesulfonyl)pent-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate (CID 11114700) is cis-methyl (1S,2R)-1-[(E)-5,5-bis(benzenesulfonyl)pent-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for cis-methyl (1S,2R)-1-[(E)-5,5-bis(benzenesulfonyl)pent-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for cis-methyl (1S,2R)-1-[(E)-5,5-bis(benzenesulfonyl)pent-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate is C=C[C@]1(O[Si](C)(C)C(C)(C)C)C[C@]1(C/C=C/CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)OC.

What is the InChIKey of cis-methyl (1S,2R)-1-[(E)-5,5-bis(benzenesulfonyl)pent-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is YSMWOALQHPTBOB-MASLKLJGSA-N. The full InChI is InChI=1S/C30H40O7S2Si/c1-8-30(37-40(6,7)28(2,3)4)23-29(30,27(31)36-5)22-16-15-21-26(38(32,33)24-17-11-9-12-18-24)39(34,35)25-19-13-10-14-20-25/h8-20,26H,1,21-23H2,2-7H3/b16-15+/t29-,30+/m1/s1.

What are the key properties of cis-methyl (1S,2R)-1-[(E)-5,5-bis(benzenesulfonyl)pent-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate?

cis-methyl (1S,2R)-1-[(E)-5,5-bis(benzenesulfonyl)pent-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 604.86 g/mol, XLogP of 6.11, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-methyl (1S,2R)-1-[(E)-5,5-bis(benzenesulfonyl)pent-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 11114700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).