(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one

C35H58O7Si2 — CID 11273742

About (2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one

(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one (PubChem CID 11273742) has the molecular formula C35H58O7Si2 and a molecular weight of 647.01 g/mol. Its IUPAC name is (2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one.

Molecular Properties

• Compound Name: (2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
• PubChem CID: 11273742
• Molecular Formula: C35H58O7Si2
• Molecular Weight: 647.01 g/mol
• Exact Mass: 646.37
• IUPAC Name: (2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
• SMILES: COc1ccc(COC[C@@H](CC(=O)C[C@H](COCc2ccc(OC)cc2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)cc1
• InChI: InChI=1S/C35H58O7Si2/c1-34(2,3)43(9,10)41-32(25-39-23-27-13-17-30(37-7)18-14-27)21-29(36)22-33(42-44(11,12)35(4,5)6)26-40-24-28-15-19-31(38-8)20-16-28/h13-20,32-33H,21-26H2,1-12H3/t32-,33-/m1/s1
• InChIKey: BLDXUPJBHJLWQK-CZNDPXEESA-N
• XLogP: 8.57
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.01
LogP ≤ 5	8.57
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 (2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one?

The IUPAC name of (2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one (CID 11273742) is (2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one.

What is the SMILES notation for (2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one?

The canonical SMILES for (2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one is COc1ccc(COC[C@@H](CC(=O)C[C@H](COCc2ccc(OC)cc2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)cc1.

What is the InChIKey of (2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one?

The InChIKey is BLDXUPJBHJLWQK-CZNDPXEESA-N. The full InChI is InChI=1S/C35H58O7Si2/c1-34(2,3)43(9,10)41-32(25-39-23-27-13-17-30(37-7)18-14-27)21-29(36)22-33(42-44(11,12)35(4,5)6)26-40-24-28-15-19-31(38-8)20-16-28/h13-20,32-33H,21-26H2,1-12H3/t32-,33-/m1/s1.

What are the key properties of (2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one?

(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one has a molecular weight of 647.01 g/mol, XLogP of 8.57, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one is sourced from PubChem (CID 11273742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).