methyl (5R)-2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate

C27H42O9SSi — CID 142742370

About methyl (5R)-2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate

methyl (5R)-2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate (PubChem CID 142742370) has the molecular formula C27H42O9SSi and a molecular weight of 570.78 g/mol. Its IUPAC name is methyl (5R)-2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate.

Molecular Properties

• Compound Name: methyl (5R)-2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate
• PubChem CID: 142742370
• Molecular Formula: C27H42O9SSi
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.23
• IUPAC Name: methyl (5R)-2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate
• SMILES: C=C[C@@H](CCC(C(=O)OC)S(=O)(=O)c1ccccc1)O[Si](OCC(=C)COC(=O)OCC)(C(C)C)C(C)C
• InChI: InChI=1S/C27H42O9SSi/c1-9-23(16-17-25(26(28)32-8)37(30,31)24-14-12-11-13-15-24)36-38(20(3)4,21(5)6)35-19-22(7)18-34-27(29)33-10-2/h9,11-15,20-21,23,25H,1,7,10,16-19H2,2-6,8H3/t23-,25?/m0/s1
• InChIKey: LHYJXVBOHHFNGU-LFQPHHBNSA-N
• XLogP: 5.36
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 methyl (5R)-2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate?

The IUPAC name of methyl (5R)-2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate (CID 142742370) is methyl (5R)-2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate.

What is the SMILES notation for methyl (5R)-2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate?

The canonical SMILES for methyl (5R)-2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate is C=C[C@@H](CCC(C(=O)OC)S(=O)(=O)c1ccccc1)O[Si](OCC(=C)COC(=O)OCC)(C(C)C)C(C)C.

What is the InChIKey of methyl (5R)-2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate?

The InChIKey is LHYJXVBOHHFNGU-LFQPHHBNSA-N. The full InChI is InChI=1S/C27H42O9SSi/c1-9-23(16-17-25(26(28)32-8)37(30,31)24-14-12-11-13-15-24)36-38(20(3)4,21(5)6)35-19-22(7)18-34-27(29)33-10-2/h9,11-15,20-21,23,25H,1,7,10,16-19H2,2-6,8H3/t23-,25?/m0/s1.

What are the key properties of methyl (5R)-2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate?

methyl (5R)-2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate has a molecular weight of 570.78 g/mol, XLogP of 5.36, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate is sourced from PubChem (CID 142742370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).