(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one

C28H42O6Si — CID 25191553

About (3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one

(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one (PubChem CID 25191553) has the molecular formula C28H42O6Si and a molecular weight of 502.72 g/mol. Its IUPAC name is (3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one.

Molecular Properties

• Compound Name: (3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one
• PubChem CID: 25191553
• Molecular Formula: C28H42O6Si
• Molecular Weight: 502.72 g/mol
• Exact Mass: 502.28
• IUPAC Name: (3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one
• SMILES: COc1ccc(CO[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccc(OC)cc2)C(C)=O)cc1
• InChI: InChI=1S/C28H42O6Si/c1-21(29)27(33-20-23-11-15-25(31-6)16-12-23)26(17-18-34-35(7,8)28(2,3)4)32-19-22-9-13-24(30-5)14-10-22/h9-16,26-27H,17-20H2,1-8H3/t26-,27-/m0/s1
• InChIKey: PBQFDYIWIBNRRC-SVBPBHIXSA-N
• XLogP: 6.18
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.72
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one?

The IUPAC name of (3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one (CID 25191553) is (3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one.

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

The canonical SMILES for (3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one is COc1ccc(CO[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccc(OC)cc2)C(C)=O)cc1.

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

The InChIKey is PBQFDYIWIBNRRC-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H42O6Si/c1-21(29)27(33-20-23-11-15-25(31-6)16-12-23)26(17-18-34-35(7,8)28(2,3)4)32-19-22-9-13-24(30-5)14-10-22/h9-16,26-27H,17-20H2,1-8H3/t26-,27-/m0/s1.

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

(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one has a molecular weight of 502.72 g/mol, XLogP of 6.18, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one is sourced from PubChem (CID 25191553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).