4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one

C38H54O7Si — CID 139671988

About 4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one

4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one (PubChem CID 139671988) has the molecular formula C38H54O7Si and a molecular weight of 650.93 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one.

Molecular Properties

• Compound Name: 4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one
• PubChem CID: 139671988
• Molecular Formula: C38H54O7Si
• Molecular Weight: 650.93 g/mol
• Exact Mass: 650.36
• IUPAC Name: 4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one
• SMILES: COc1ccc(COC(C(CO)OCc2ccccc2)C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(OCc2ccccc2)C(C)=O)cc1
• InChI: InChI=1S/C38H54O7Si/c1-28(40)34(43-26-30-18-14-11-15-19-30)36(45-46(8,9)37(2,3)4)38(5,6)35(44-27-31-20-22-32(41-7)23-21-31)33(24-39)42-25-29-16-12-10-13-17-29/h10-23,33-36,39H,24-27H2,1-9H3
• InChIKey: DZOZKYLYBWXKAT-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.93
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one?

The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one (CID 139671988) is 4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one.

What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one?

The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one is COc1ccc(COC(C(CO)OCc2ccccc2)C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(OCc2ccccc2)C(C)=O)cc1.

What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one?

The InChIKey is DZOZKYLYBWXKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O7Si/c1-28(40)34(43-26-30-18-14-11-15-19-30)36(45-46(8,9)37(2,3)4)38(5,6)35(44-27-31-20-22-32(41-7)23-21-31)33(24-39)42-25-29-16-12-10-13-17-29/h10-23,33-36,39H,24-27H2,1-9H3.

What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one?

4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one has a molecular weight of 650.93 g/mol, XLogP of 7.75, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one is sourced from PubChem (CID 139671988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).