2-[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-4-yl]ethanol

C24H42O5Si — CID 139258670

About 2-[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-4-yl]ethanol

2-[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-4-yl]ethanol (PubChem CID 139258670) has the molecular formula C24H42O5Si and a molecular weight of 438.68 g/mol. Its IUPAC name is 2-[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-4-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-4-yl]ethanol
• PubChem CID: 139258670
• Molecular Formula: C24H42O5Si
• Molecular Weight: 438.68 g/mol
• Exact Mass: 438.28
• IUPAC Name: 2-[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-4-yl]ethanol
• SMILES: COc1ccc(CC2O[C@@H](CCO)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O2)cc1
• InChI: InChI=1S/C24H42O5Si/c1-23(2,3)30(7,8)27-16-14-21-24(4,5)20(13-15-25)28-22(29-21)17-18-9-11-19(26-6)12-10-18/h9-12,20-22,25H,13-17H2,1-8H3/t20-,21-,22?/m0/s1
• InChIKey: VHTNSUCXSDCTLV-LGTSYYJHSA-N
• XLogP: 5.17
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.68
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-4-yl]ethanol?

The IUPAC name of 2-[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-4-yl]ethanol (CID 139258670) is 2-[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-4-yl]ethanol.

What is the SMILES notation for 2-[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-4-yl]ethanol?

The canonical SMILES for 2-[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-4-yl]ethanol is COc1ccc(CC2O[C@@H](CCO)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O2)cc1.

What is the InChIKey of 2-[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-4-yl]ethanol?

The InChIKey is VHTNSUCXSDCTLV-LGTSYYJHSA-N. The full InChI is InChI=1S/C24H42O5Si/c1-23(2,3)30(7,8)27-16-14-21-24(4,5)20(13-15-25)28-22(29-21)17-18-9-11-19(26-6)12-10-18/h9-12,20-22,25H,13-17H2,1-8H3/t20-,21-,22?/m0/s1.

What are the key properties of 2-[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-4-yl]ethanol?

2-[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-4-yl]ethanol has a molecular weight of 438.68 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-4-yl]ethanol is sourced from PubChem (CID 139258670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).