(2S)-2-[(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-1-phenylmethoxy-5-trityloxypentan-2-yl]cyclohexan-1-one

C45H58O4Si — CID 11542111

About (2S)-2-[(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-1-phenylmethoxy-5-trityloxypentan-2-yl]cyclohexan-1-one

(2S)-2-[(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-1-phenylmethoxy-5-trityloxypentan-2-yl]cyclohexan-1-one (PubChem CID 11542111) has the molecular formula C45H58O4Si and a molecular weight of 691.04 g/mol. Its IUPAC name is (2S)-2-[(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-1-phenylmethoxy-5-trityloxypentan-2-yl]cyclohexan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-1-phenylmethoxy-5-trityloxypentan-2-yl]cyclohexan-1-one
• PubChem CID: 11542111
• Molecular Formula: C45H58O4Si
• Molecular Weight: 691.04 g/mol
• Exact Mass: 690.41
• IUPAC Name: (2S)-2-[(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-1-phenylmethoxy-5-trityloxypentan-2-yl]cyclohexan-1-one
• SMILES: C[C@H]([C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C)[C@@](C)(COCc1ccccc1)[C@@H]1CCCCC1=O
• InChI: InChI=1S/C45H58O4Si/c1-35(44(5,40-30-20-21-31-41(40)46)34-47-32-36-22-12-8-13-23-36)42(49-50(6,7)43(2,3)4)33-48-45(37-24-14-9-15-25-37,38-26-16-10-17-27-38)39-28-18-11-19-29-39/h8-19,22-29,35,40,42H,20-21,30-34H2,1-7H3/t35-,40-,42-,44-/m1/s1
• InChIKey: SMIRNUKKMJITEX-NMOLOEABSA-N
• XLogP: 11.00
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.04
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-1-phenylmethoxy-5-trityloxypentan-2-yl]cyclohexan-1-one?

The IUPAC name of (2S)-2-[(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-1-phenylmethoxy-5-trityloxypentan-2-yl]cyclohexan-1-one (CID 11542111) is (2S)-2-[(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-1-phenylmethoxy-5-trityloxypentan-2-yl]cyclohexan-1-one.

What is the SMILES notation for (2S)-2-[(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-1-phenylmethoxy-5-trityloxypentan-2-yl]cyclohexan-1-one?

The canonical SMILES for (2S)-2-[(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-1-phenylmethoxy-5-trityloxypentan-2-yl]cyclohexan-1-one is C[C@H]([C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C)[C@@](C)(COCc1ccccc1)[C@@H]1CCCCC1=O.

What is the InChIKey of (2S)-2-[(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-1-phenylmethoxy-5-trityloxypentan-2-yl]cyclohexan-1-one?

The InChIKey is SMIRNUKKMJITEX-NMOLOEABSA-N. The full InChI is InChI=1S/C45H58O4Si/c1-35(44(5,40-30-20-21-31-41(40)46)34-47-32-36-22-12-8-13-23-36)42(49-50(6,7)43(2,3)4)33-48-45(37-24-14-9-15-25-37,38-26-16-10-17-27-38)39-28-18-11-19-29-39/h8-19,22-29,35,40,42H,20-21,30-34H2,1-7H3/t35-,40-,42-,44-/m1/s1.

What are the key properties of (2S)-2-[(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-1-phenylmethoxy-5-trityloxypentan-2-yl]cyclohexan-1-one?

(2S)-2-[(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-1-phenylmethoxy-5-trityloxypentan-2-yl]cyclohexan-1-one has a molecular weight of 691.04 g/mol, XLogP of 11.00, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-1-phenylmethoxy-5-trityloxypentan-2-yl]cyclohexan-1-one is sourced from PubChem (CID 11542111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).