(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2,2-dioxooxathiazinan-5-ol

C21H29NO5SSi — CID 177454012

IUPAC(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2,2-dioxooxathiazinan-5-ol
SMILESCC(C)(C)[Si](OC[C@]1(C)NS(=O)(=O)OC[C@@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H29NO5SSi/c1-20(2,3)29(17-11-7-5-8-12-17,18-13-9-6-10-14-18)27-16-21(4)19(23)15-26-28(24,25)22-21/h5-14,19,22-23H,15-16H2,1-4H3/t19-,21-/m0/s1
InChIKeyPTJOUPCWTLVOFR-FPOVZHCZSA-N
MW435.62 g/mol
LogP1.55
Rot. Bonds5

About (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2,2-dioxooxathiazinan-5-ol

(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2,2-dioxooxathiazinan-5-ol (PubChem CID 177454012) has the molecular formula C21H29NO5SSi and a molecular weight of 435.62 g/mol. Its IUPAC name is (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2,2-dioxooxathiazinan-5-ol.

Molecular Properties

Compound Name(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2,2-dioxooxathiazinan-5-ol
PubChem CID177454012
Molecular FormulaC21H29NO5SSi
Molecular Weight435.62 g/mol
Exact Mass435.15
IUPAC Name(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2,2-dioxooxathiazinan-5-ol
SMILESCC(C)(C)[Si](OC[C@]1(C)NS(=O)(=O)OC[C@@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H29NO5SSi/c1-20(2,3)29(17-11-7-5-8-12-17,18-13-9-6-10-14-18)27-16-21(4)19(23)15-26-28(24,25)22-21/h5-14,19,22-23H,15-16H2,1-4H3/t19-,21-/m0/s1
InChIKeyPTJOUPCWTLVOFR-FPOVZHCZSA-N
XLogP1.55
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2,2-dioxooxathiazinan-5-ol with MolForge

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Related Compounds

4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylcyclohexan-1-ol
CID 66761813
tert-butyl-[[(2S)-2-methyloxiran-2-yl]methoxy]-diphenylsilane
CID 11290341
(4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-1,3-oxazolidin-2-one
CID 23651169
1-bicyclo[1.1.1]pentanylmethoxy-tert-butyl-diphenylsilane
CID 142733105
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-dioxolan-2-yl] acetate
CID 67792078
tert-butyl-[(2-methylthiiran-2-yl)methoxy]-diphenylsilane
CID 140876888
(5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-ol
CID 162409626
methyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate
CID 142526845
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
(3R,4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hexyl-4-hydroxy-5-methyloxolan-2-one
CID 154446767

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2,2-dioxooxathiazinan-5-ol?
The IUPAC name of (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2,2-dioxooxathiazinan-5-ol (CID 177454012) is (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2,2-dioxooxathiazinan-5-ol.
What is the SMILES notation for (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2,2-dioxooxathiazinan-5-ol?
The canonical SMILES for (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2,2-dioxooxathiazinan-5-ol is CC(C)(C)[Si](OC[C@]1(C)NS(=O)(=O)OC[C@@H]1O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2,2-dioxooxathiazinan-5-ol?
The InChIKey is PTJOUPCWTLVOFR-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H29NO5SSi/c1-20(2,3)29(17-11-7-5-8-12-17,18-13-9-6-10-14-18)27-16-21(4)19(23)15-26-28(24,25)22-21/h5-14,19,22-23H,15-16H2,1-4H3/t19-,21-/m0/s1.
What are the key properties of (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2,2-dioxooxathiazinan-5-ol?
(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2,2-dioxooxathiazinan-5-ol has a molecular weight of 435.62 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2,2-dioxooxathiazinan-5-ol is sourced from PubChem (CID 177454012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).