[(2R,3S)-2-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-3-methyloxan-3-yl]-trimethylsilane

C35H48O5SSi2 — CID 100941794

IUPAC[(2R,3S)-2-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-3-methyloxan-3-yl]-trimethylsilane
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@]1(C[C@H]1OCCC[C@]1(C)[Si](C)(C)C)S(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H48O5SSi2/c1-33(2,3)43(29-20-13-9-14-21-29,30-22-15-10-16-23-30)39-27-32-35(40-32,41(36,37)28-18-11-8-12-19-28)26-31-34(4,42(5,6)7)24-17-25-38-31/h8-16,18-23,31-32H,17,24-27H2,1-7H3/t31-,32-,34+,35+/m1/s1
InChIKeyDAJGXHSAQTXHGU-UBMXHKEWSA-N
MW637.00 g/mol
LogP6.80
Rot. Bonds10

About [(2R,3S)-2-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-3-methyloxan-3-yl]-trimethylsilane

[(2R,3S)-2-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-3-methyloxan-3-yl]-trimethylsilane (PubChem CID 100941794) has the molecular formula C35H48O5SSi2 and a molecular weight of 637.00 g/mol. Its IUPAC name is [(2R,3S)-2-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-3-methyloxan-3-yl]-trimethylsilane.

Molecular Properties

Compound Name[(2R,3S)-2-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-3-methyloxan-3-yl]-trimethylsilane
PubChem CID100941794
Molecular FormulaC35H48O5SSi2
Molecular Weight637.00 g/mol
Exact Mass636.28
IUPAC Name[(2R,3S)-2-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-3-methyloxan-3-yl]-trimethylsilane
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@]1(C[C@H]1OCCC[C@]1(C)[Si](C)(C)C)S(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H48O5SSi2/c1-33(2,3)43(29-20-13-9-14-21-29,30-22-15-10-16-23-30)39-27-32-35(40-32,41(36,37)28-18-11-8-12-19-28)26-31-34(4,42(5,6)7)24-17-25-38-31/h8-16,18-23,31-32H,17,24-27H2,1-7H3/t31-,32-,34+,35+/m1/s1
InChIKeyDAJGXHSAQTXHGU-UBMXHKEWSA-N
XLogP6.80
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.00
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-3-methyloxan-3-yl]-trimethylsilane?
The IUPAC name of [(2R,3S)-2-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-3-methyloxan-3-yl]-trimethylsilane (CID 100941794) is [(2R,3S)-2-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-3-methyloxan-3-yl]-trimethylsilane.
What is the SMILES notation for [(2R,3S)-2-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-3-methyloxan-3-yl]-trimethylsilane?
The canonical SMILES for [(2R,3S)-2-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-3-methyloxan-3-yl]-trimethylsilane is CC(C)(C)[Si](OC[C@H]1O[C@@]1(C[C@H]1OCCC[C@]1(C)[Si](C)(C)C)S(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S)-2-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-3-methyloxan-3-yl]-trimethylsilane?
The InChIKey is DAJGXHSAQTXHGU-UBMXHKEWSA-N. The full InChI is InChI=1S/C35H48O5SSi2/c1-33(2,3)43(29-20-13-9-14-21-29,30-22-15-10-16-23-30)39-27-32-35(40-32,41(36,37)28-18-11-8-12-19-28)26-31-34(4,42(5,6)7)24-17-25-38-31/h8-16,18-23,31-32H,17,24-27H2,1-7H3/t31-,32-,34+,35+/m1/s1.
What are the key properties of [(2R,3S)-2-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-3-methyloxan-3-yl]-trimethylsilane?
[(2R,3S)-2-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-3-methyloxan-3-yl]-trimethylsilane has a molecular weight of 637.00 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-3-methyloxan-3-yl]-trimethylsilane is sourced from PubChem (CID 100941794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).