7-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxy-3,6,7,8,8-pentamethyl-7-silyloxynon-3-enyl)-5-methoxy-4-methyl-3H-2-benzofuran-1-one

C30H52O6Si2 — CID 131719273

About 7-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxy-3,6,7,8,8-pentamethyl-7-silyloxynon-3-enyl)-5-methoxy-4-methyl-3H-2-benzofuran-1-one

7-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxy-3,6,7,8,8-pentamethyl-7-silyloxynon-3-enyl)-5-methoxy-4-methyl-3H-2-benzofuran-1-one (PubChem CID 131719273) has the molecular formula C30H52O6Si2 and a molecular weight of 564.91 g/mol. Its IUPAC name is 7-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxy-3,6,7,8,8-pentamethyl-7-silyloxynon-3-enyl)-5-methoxy-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 7-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxy-3,6,7,8,8-pentamethyl-7-silyloxynon-3-enyl)-5-methoxy-4-methyl-3H-2-benzofuran-1-one
• PubChem CID: 131719273
• Molecular Formula: C30H52O6Si2
• Molecular Weight: 564.91 g/mol
• Exact Mass: 564.33
• IUPAC Name: 7-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxy-3,6,7,8,8-pentamethyl-7-silyloxynon-3-enyl)-5-methoxy-4-methyl-3H-2-benzofuran-1-one
• SMILES: COc1c(C)c2c(c(O[Si](C)(C)C(C)(C)C)c1CC(O)C(C)=CCC(C)C(C)(O[SiH3])C(C)(C)C)C(=O)OC2
• InChI: InChI=1S/C30H52O6Si2/c1-18(14-15-19(2)30(10,36-37)28(4,5)6)23(31)16-21-25(33-11)20(3)22-17-34-27(32)24(22)26(21)35-38(12,13)29(7,8)9/h14,19,23,31H,15-17H2,1-13,37H3
• InChIKey: GYMKPDRJNMFMFB-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.91
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 7-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxy-3,6,7,8,8-pentamethyl-7-silyloxynon-3-enyl)-5-methoxy-4-methyl-3H-2-benzofuran-1-one?

The IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxy-3,6,7,8,8-pentamethyl-7-silyloxynon-3-enyl)-5-methoxy-4-methyl-3H-2-benzofuran-1-one (CID 131719273) is 7-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxy-3,6,7,8,8-pentamethyl-7-silyloxynon-3-enyl)-5-methoxy-4-methyl-3H-2-benzofuran-1-one.

What is the SMILES notation for 7-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxy-3,6,7,8,8-pentamethyl-7-silyloxynon-3-enyl)-5-methoxy-4-methyl-3H-2-benzofuran-1-one?

The canonical SMILES for 7-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxy-3,6,7,8,8-pentamethyl-7-silyloxynon-3-enyl)-5-methoxy-4-methyl-3H-2-benzofuran-1-one is COc1c(C)c2c(c(O[Si](C)(C)C(C)(C)C)c1CC(O)C(C)=CCC(C)C(C)(O[SiH3])C(C)(C)C)C(=O)OC2.

What is the InChIKey of 7-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxy-3,6,7,8,8-pentamethyl-7-silyloxynon-3-enyl)-5-methoxy-4-methyl-3H-2-benzofuran-1-one?

The InChIKey is GYMKPDRJNMFMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O6Si2/c1-18(14-15-19(2)30(10,36-37)28(4,5)6)23(31)16-21-25(33-11)20(3)22-17-34-27(32)24(22)26(21)35-38(12,13)29(7,8)9/h14,19,23,31H,15-17H2,1-13,37H3.

What are the key properties of 7-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxy-3,6,7,8,8-pentamethyl-7-silyloxynon-3-enyl)-5-methoxy-4-methyl-3H-2-benzofuran-1-one?

7-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxy-3,6,7,8,8-pentamethyl-7-silyloxynon-3-enyl)-5-methoxy-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 564.91 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[tert-butyl(dimethyl)silyl]oxy-6-(2-hydroxy-3,6,7,8,8-pentamethyl-7-silyloxynon-3-enyl)-5-methoxy-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 131719273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).