methyl (3R,4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,4,7-trimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate

C27H52O4Si2 — CID 134950569

About methyl (3R,4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,4,7-trimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate

methyl (3R,4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,4,7-trimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate (PubChem CID 134950569) has the molecular formula C27H52O4Si2 and a molecular weight of 496.88 g/mol. Its IUPAC name is methyl (3R,4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,4,7-trimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,4,7-trimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
• PubChem CID: 134950569
• Molecular Formula: C27H52O4Si2
• Molecular Weight: 496.88 g/mol
• Exact Mass: 496.34
• IUPAC Name: methyl (3R,4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,4,7-trimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
• SMILES: COC(=O)C1=C(O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](C)C(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@@H]1C
• InChI: InChI=1S/C27H52O4Si2/c1-17(2)33(18(3)4,19(5)6)30-23-16-20(7)24(26(28)29-13)25(22(9)21(23)8)31-32(14,15)27(10,11)12/h16-22H,1-15H3/t20-,21-,22+/m0/s1
• InChIKey: BVIZACIYJCLDGB-FDFHNCONSA-N
• XLogP: 8.43
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.88
LogP ≤ 5	8.43
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 (3R,4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,4,7-trimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate?

The IUPAC name of methyl (3R,4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,4,7-trimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate (CID 134950569) is methyl (3R,4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,4,7-trimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate.

What is the SMILES notation for methyl (3R,4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,4,7-trimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate?

The canonical SMILES for methyl (3R,4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,4,7-trimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate is COC(=O)C1=C(O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](C)C(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@@H]1C.

What is the InChIKey of methyl (3R,4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,4,7-trimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate?

The InChIKey is BVIZACIYJCLDGB-FDFHNCONSA-N. The full InChI is InChI=1S/C27H52O4Si2/c1-17(2)33(18(3)4,19(5)6)30-23-16-20(7)24(26(28)29-13)25(22(9)21(23)8)31-32(14,15)27(10,11)12/h16-22H,1-15H3/t20-,21-,22+/m0/s1.

What are the key properties of methyl (3R,4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,4,7-trimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate?

methyl (3R,4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,4,7-trimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate has a molecular weight of 496.88 g/mol, XLogP of 8.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,4,7-trimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate is sourced from PubChem (CID 134950569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).