methyl 2-[(2S,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-phenyl-1,3-dioxan-4-yl]acetate

C31H38O5Si — CID 71489604

IUPACmethyl 2-[(2S,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-phenyl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H](c2ccccc2)O1
InChIInChI=1S/C31H38O5Si/c1-31(2,3)37(27-16-10-6-11-17-27,28-18-12-7-13-19-28)34-21-20-25-22-26(23-29(32)33-4)36-30(35-25)24-14-8-5-9-15-24/h5-19,25-26,30H,20-23H2,1-4H3/t25-,26-,30-/m0/s1
InChIKeyCYQWSRANYDVAQA-JCGRVDTESA-N
MW518.73 g/mol
LogP5.39
Rot. Bonds9

About methyl 2-[(2S,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-phenyl-1,3-dioxan-4-yl]acetate

methyl 2-[(2S,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-phenyl-1,3-dioxan-4-yl]acetate (PubChem CID 71489604) has the molecular formula C31H38O5Si and a molecular weight of 518.73 g/mol. Its IUPAC name is methyl 2-[(2S,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-phenyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-phenyl-1,3-dioxan-4-yl]acetate
PubChem CID71489604
Molecular FormulaC31H38O5Si
Molecular Weight518.73 g/mol
Exact Mass518.25
IUPAC Namemethyl 2-[(2S,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-phenyl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H](c2ccccc2)O1
InChIInChI=1S/C31H38O5Si/c1-31(2,3)37(27-16-10-6-11-17-27,28-18-12-7-13-19-28)34-21-20-25-22-26(23-29(32)33-4)36-30(35-25)24-14-8-5-9-15-24/h5-19,25-26,30H,20-23H2,1-4H3/t25-,26-,30-/m0/s1
InChIKeyCYQWSRANYDVAQA-JCGRVDTESA-N
XLogP5.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-phenyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl 2-[(2S,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-phenyl-1,3-dioxan-4-yl]acetate (CID 71489604) is methyl 2-[(2S,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-phenyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-phenyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-phenyl-1,3-dioxan-4-yl]acetate is COC(=O)C[C@@H]1C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H](c2ccccc2)O1.
What is the InChIKey of methyl 2-[(2S,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-phenyl-1,3-dioxan-4-yl]acetate?
The InChIKey is CYQWSRANYDVAQA-JCGRVDTESA-N. The full InChI is InChI=1S/C31H38O5Si/c1-31(2,3)37(27-16-10-6-11-17-27,28-18-12-7-13-19-28)34-21-20-25-22-26(23-29(32)33-4)36-30(35-25)24-14-8-5-9-15-24/h5-19,25-26,30H,20-23H2,1-4H3/t25-,26-,30-/m0/s1.
What are the key properties of methyl 2-[(2S,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-phenyl-1,3-dioxan-4-yl]acetate?
methyl 2-[(2S,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-phenyl-1,3-dioxan-4-yl]acetate has a molecular weight of 518.73 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-phenyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 71489604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).