[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonylcarbonyloxolan-3-yl] acetate

C33H37N3O9SSi — CID 91312044

IUPAC[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonylcarbonyloxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@@](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(C(=O)S(=O)(=O)c2ccc(C)cc2)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C33H37N3O9SSi/c1-22-17-19-25(20-18-22)46(40,41)31(39)33(29(35-36-34)28(43-23(2)37)30(45-33)44-24(3)38)21-42-47(32(4,5)6,26-13-9-7-10-14-26)27-15-11-8-12-16-27/h7-20,28-30H,21H2,1-6H3/t28-,29+,30?,33-/m1/s1
InChIKeyRNDMFPVZNVOTHS-ZVLJSPTMSA-N
MW679.82 g/mol
LogP4.14
Rot. Bonds10

About [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonylcarbonyloxolan-3-yl] acetate

[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonylcarbonyloxolan-3-yl] acetate (PubChem CID 91312044) has the molecular formula C33H37N3O9SSi and a molecular weight of 679.82 g/mol. Its IUPAC name is [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonylcarbonyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonylcarbonyloxolan-3-yl] acetate
PubChem CID91312044
Molecular FormulaC33H37N3O9SSi
Molecular Weight679.82 g/mol
Exact Mass679.20
IUPAC Name[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonylcarbonyloxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@@](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(C(=O)S(=O)(=O)c2ccc(C)cc2)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C33H37N3O9SSi/c1-22-17-19-25(20-18-22)46(40,41)31(39)33(29(35-36-34)28(43-23(2)37)30(45-33)44-24(3)38)21-42-47(32(4,5)6,26-13-9-7-10-14-26)27-15-11-8-12-16-27/h7-20,28-30H,21H2,1-6H3/t28-,29+,30?,33-/m1/s1
InChIKeyRNDMFPVZNVOTHS-ZVLJSPTMSA-N
XLogP4.14
TPSA171.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.82
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 101035848
[2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 23516185
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 51051087
[(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate
CID 140772716
[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
[(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate
CID 70658574
1-[(1S,3R,4R,7S)-7-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 154621004
[(3aS,4R,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 12000417
1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid
CID 135075131
[(3R,4R,5R)-2-acetyloxy-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 101108425
[(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 132519314
ethyl 5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
CID 134831448

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonylcarbonyloxolan-3-yl] acetate?
The IUPAC name of [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonylcarbonyloxolan-3-yl] acetate (CID 91312044) is [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonylcarbonyloxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonylcarbonyloxolan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonylcarbonyloxolan-3-yl] acetate is CC(=O)OC1O[C@@](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(C(=O)S(=O)(=O)c2ccc(C)cc2)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonylcarbonyloxolan-3-yl] acetate?
The InChIKey is RNDMFPVZNVOTHS-ZVLJSPTMSA-N. The full InChI is InChI=1S/C33H37N3O9SSi/c1-22-17-19-25(20-18-22)46(40,41)31(39)33(29(35-36-34)28(43-23(2)37)30(45-33)44-24(3)38)21-42-47(32(4,5)6,26-13-9-7-10-14-26)27-15-11-8-12-16-27/h7-20,28-30H,21H2,1-6H3/t28-,29+,30?,33-/m1/s1.
What are the key properties of [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonylcarbonyloxolan-3-yl] acetate?
[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonylcarbonyloxolan-3-yl] acetate has a molecular weight of 679.82 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonylcarbonyloxolan-3-yl] acetate is sourced from PubChem (CID 91312044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).