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

C44H68O7Si2 — CID 11125575

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

(3R,4R,6R,7S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one (PubChem CID 11125575) has the molecular formula C44H68O7Si2 and a molecular weight of 765.19 g/mol. Its IUPAC name is (3R,4R,6R,7S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one.

Molecular Properties

• Compound Name: (3R,4R,6R,7S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one
• PubChem CID: 11125575
• Molecular Formula: C44H68O7Si2
• Molecular Weight: 765.19 g/mol
• Exact Mass: 764.45
• IUPAC Name: (3R,4R,6R,7S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one
• SMILES: COc1ccc(CO[C@@H]([C@H](CO[Si](C)(C)C(C)(C)C)OCc2ccccc2)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccccc2)C(C)=O)cc1
• InChI: InChI=1S/C44H68O7Si2/c1-33(45)39(48-30-35-23-19-16-20-24-35)41(51-53(13,14)43(5,6)7)44(8,9)40(49-31-36-25-27-37(46-10)28-26-36)38(32-50-52(11,12)42(2,3)4)47-29-34-21-17-15-18-22-34/h15-28,38-41H,29-32H2,1-14H3/t38-,39-,40-,41-/m0/s1
• InChIKey: HHKUGVQJHQQDEL-MFDNGWNGSA-N
• XLogP: 10.78
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.19
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	0
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 (3R,4R,6R,7S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one?

The IUPAC name of (3R,4R,6R,7S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one (CID 11125575) is (3R,4R,6R,7S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one.

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

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

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

The InChIKey is HHKUGVQJHQQDEL-MFDNGWNGSA-N. The full InChI is InChI=1S/C44H68O7Si2/c1-33(45)39(48-30-35-23-19-16-20-24-35)41(51-53(13,14)43(5,6)7)44(8,9)40(49-31-36-25-27-37(46-10)28-26-36)38(32-50-52(11,12)42(2,3)4)47-29-34-21-17-15-18-22-34/h15-28,38-41H,29-32H2,1-14H3/t38-,39-,40-,41-/m0/s1.

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

(3R,4R,6R,7S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one has a molecular weight of 765.19 g/mol, XLogP of 10.78, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,6R,7S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one is sourced from PubChem (CID 11125575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).