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

C26H50O4Si2 — CID 134951091

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

methyl (3R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate (PubChem CID 134951091) has the molecular formula C26H50O4Si2 and a molecular weight of 482.85 g/mol. Its IUPAC name is methyl (3R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
• PubChem CID: 134951091
• Molecular Formula: C26H50O4Si2
• Molecular Weight: 482.85 g/mol
• Exact Mass: 482.32
• IUPAC Name: methyl (3R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-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)CC(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@@H]1C
• InChI: InChI=1S/C26H50O4Si2/c1-17(2)32(18(3)4,19(5)6)29-22-15-20(7)23(25(27)28-12)24(21(8)16-22)30-31(13,14)26(9,10)11/h15,17-21H,16H2,1-14H3/t20-,21+/m0/s1
• InChIKey: LCOSZEQJTRCIAF-LEWJYISDSA-N
• XLogP: 8.19
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.85
LogP ≤ 5	8.19
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,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate?

The IUPAC name of methyl (3R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate (CID 134951091) is methyl (3R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate.

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

The canonical SMILES for methyl (3R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-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)CC(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@@H]1C.

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

The InChIKey is LCOSZEQJTRCIAF-LEWJYISDSA-N. The full InChI is InChI=1S/C26H50O4Si2/c1-17(2)32(18(3)4,19(5)6)29-22-15-20(7)23(25(27)28-12)24(21(8)16-22)30-31(13,14)26(9,10)11/h15,17-21H,16H2,1-14H3/t20-,21+/m0/s1.

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

methyl (3R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate has a molecular weight of 482.85 g/mol, XLogP of 8.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate is sourced from PubChem (CID 134951091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).