methyl (7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate

C25H48O4Si2 — CID 134951089

About methyl (7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate

methyl (7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate (PubChem CID 134951089) has the molecular formula C25H48O4Si2 and a molecular weight of 468.83 g/mol. Its IUPAC name is methyl (7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
• PubChem CID: 134951089
• Molecular Formula: C25H48O4Si2
• Molecular Weight: 468.83 g/mol
• Exact Mass: 468.31
• IUPAC Name: methyl (7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
• SMILES: COC(=O)C1=C(O[Si](C)(C)C(C)(C)C)CCC(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@@H]1C
• InChI: InChI=1S/C25H48O4Si2/c1-17(2)31(18(3)4,19(5)6)28-21-14-15-22(29-30(12,13)25(8,9)10)23(20(7)16-21)24(26)27-11/h16-20H,14-15H2,1-13H3/t20-/m0/s1
• InChIKey: XEECHYLNVKPVOB-FQEVSTJZSA-N
• XLogP: 7.94
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.83
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate?

The IUPAC name of methyl (7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate (CID 134951089) is methyl (7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate.

What is the SMILES notation for methyl (7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate?

The canonical SMILES for methyl (7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate is COC(=O)C1=C(O[Si](C)(C)C(C)(C)C)CCC(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@@H]1C.

What is the InChIKey of methyl (7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate?

The InChIKey is XEECHYLNVKPVOB-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H48O4Si2/c1-17(2)31(18(3)4,19(5)6)28-21-14-15-22(29-30(12,13)25(8,9)10)23(20(7)16-21)24(26)27-11/h16-20H,14-15H2,1-13H3/t20-/m0/s1.

What are the key properties of methyl (7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate?

methyl (7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate has a molecular weight of 468.83 g/mol, XLogP of 7.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate is sourced from PubChem (CID 134951089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).