[(2R,3S,4R,5R,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-octylsulfanyloxan-3-yl] 2-methylpropanoate

C39H59N3O7SSi — CID 45140114

IUPAC[(2R,3S,4R,5R,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-octylsulfanyloxan-3-yl] 2-methylpropanoate
SMILESCCCCCCCCS[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(=O)C(C)C)[C@@H](N=[N+]=[N-])[C@H]1OC(=O)OC(C)(C)C
InChIInChI=1S/C39H59N3O7SSi/c1-10-11-12-13-14-21-26-50-36-34(48-37(44)49-38(4,5)6)32(41-42-40)33(47-35(43)28(2)3)31(46-36)27-45-51(39(7,8)9,29-22-17-15-18-23-29)30-24-19-16-20-25-30/h15-20,22-25,28,31-34,36H,10-14,21,26-27H2,1-9H3/t31-,32-,33-,34-,36+/m1/s1
InChIKeyVCNZVFJPHRZUFW-CLNUGPORSA-N
MW742.07 g/mol
LogP8.95
Rot. Bonds17

About [(2R,3S,4R,5R,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-octylsulfanyloxan-3-yl] 2-methylpropanoate

[(2R,3S,4R,5R,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-octylsulfanyloxan-3-yl] 2-methylpropanoate (PubChem CID 45140114) has the molecular formula C39H59N3O7SSi and a molecular weight of 742.07 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-octylsulfanyloxan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-octylsulfanyloxan-3-yl] 2-methylpropanoate
PubChem CID45140114
Molecular FormulaC39H59N3O7SSi
Molecular Weight742.07 g/mol
Exact Mass741.38
IUPAC Name[(2R,3S,4R,5R,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-octylsulfanyloxan-3-yl] 2-methylpropanoate
SMILESCCCCCCCCS[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(=O)C(C)C)[C@@H](N=[N+]=[N-])[C@H]1OC(=O)OC(C)(C)C
InChIInChI=1S/C39H59N3O7SSi/c1-10-11-12-13-14-21-26-50-36-34(48-37(44)49-38(4,5)6)32(41-42-40)33(47-35(43)28(2)3)31(46-36)27-45-51(39(7,8)9,29-22-17-15-18-23-29)30-24-19-16-20-25-30/h15-20,22-25,28,31-34,36H,10-14,21,26-27H2,1-9H3/t31-,32-,33-,34-,36+/m1/s1
InChIKeyVCNZVFJPHRZUFW-CLNUGPORSA-N
XLogP8.95
TPSA129.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.07
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-octylsulfanyloxan-3-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate
CID 173486964
[(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate
CID 71763861
methyl (2S,3R,4S)-3-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]oxetane-2-carboxylate
CID 23255904
(3R,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-methyloxan-4-ol
CID 58679019
ethyl 5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
CID 134831448
[(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 91077201
[(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
methyl 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylbutanoate
CID 20739089
(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 52918394
[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyloxan-3-yl] acetate
CID 101031088
[(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate
CID 44607200

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-octylsulfanyloxan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3S,4R,5R,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-octylsulfanyloxan-3-yl] 2-methylpropanoate (CID 45140114) is [(2R,3S,4R,5R,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-octylsulfanyloxan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-octylsulfanyloxan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-octylsulfanyloxan-3-yl] 2-methylpropanoate is CCCCCCCCS[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(=O)C(C)C)[C@@H](N=[N+]=[N-])[C@H]1OC(=O)OC(C)(C)C.
What is the InChIKey of [(2R,3S,4R,5R,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-octylsulfanyloxan-3-yl] 2-methylpropanoate?
The InChIKey is VCNZVFJPHRZUFW-CLNUGPORSA-N. The full InChI is InChI=1S/C39H59N3O7SSi/c1-10-11-12-13-14-21-26-50-36-34(48-37(44)49-38(4,5)6)32(41-42-40)33(47-35(43)28(2)3)31(46-36)27-45-51(39(7,8)9,29-22-17-15-18-23-29)30-24-19-16-20-25-30/h15-20,22-25,28,31-34,36H,10-14,21,26-27H2,1-9H3/t31-,32-,33-,34-,36+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-octylsulfanyloxan-3-yl] 2-methylpropanoate?
[(2R,3S,4R,5R,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-octylsulfanyloxan-3-yl] 2-methylpropanoate has a molecular weight of 742.07 g/mol, XLogP of 8.95, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-octylsulfanyloxan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 45140114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).