[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-C-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl acetate

C28H41NO14S2Si — CID 56834555

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-C-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S/C(Cc2ccccc2O[Si](C)(C)C(C)(C)C)=N\OS(=O)(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H41NO14S2Si/c1-16(30)37-15-22-24(38-17(2)31)25(39-18(3)32)26(40-19(4)33)27(41-22)44-23(29-43-45(34,35)36)14-20-12-10-11-13-21(20)42-46(8,9)28(5,6)7/h10-13,22,24-27H,14-15H2,1-9H3,(H,34,35,36)/b29-23-/t22-,24-,25+,26-,27+/m1/s1
InChIKeyBGDMVHYBBJQAJX-NLUBZIJASA-N
MW707.85 g/mol
LogP3.56
Rot. Bonds12

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-C-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-C-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 56834555) has the molecular formula C28H41NO14S2Si and a molecular weight of 707.85 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-C-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-C-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl acetate
PubChem CID56834555
Molecular FormulaC28H41NO14S2Si
Molecular Weight707.85 g/mol
Exact Mass707.17
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-C-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S/C(Cc2ccccc2O[Si](C)(C)C(C)(C)C)=N\OS(=O)(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H41NO14S2Si/c1-16(30)37-15-22-24(38-17(2)31)25(39-18(3)32)26(40-19(4)33)27(41-22)44-23(29-43-45(34,35)36)14-20-12-10-11-13-21(20)42-46(8,9)28(5,6)7/h10-13,22,24-27H,14-15H2,1-9H3,(H,34,35,36)/b29-23-/t22-,24-,25+,26-,27+/m1/s1
InChIKeyBGDMVHYBBJQAJX-NLUBZIJASA-N
XLogP3.56
TPSA199.62 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.85
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[N-sulfooxy-C-[(3,4,5-trimethoxyphenyl)methyl]carbonimidoyl]sulfanyloxan-2-yl]methyl acetate
CID 163032385
[(2R,3R,4S,5R,6S)-6-[(E)-C-[(1-acetylindol-3-yl)methyl]-N-hydroxycarbonimidoyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 11767023
[3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate
CID 135078393
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-tert-butylsulfanyloxan-2-yl]methyl acetate
CID 12900972
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-tert-butylsulfanyloxan-2-yl]methyl acetate
CID 101006336
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 132938749
(3,4,5-triacetyloxy-6-methylsulfonylsulfanyloxan-2-yl)methyl acetate
CID 22340264
[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl acetate
CID 15535714
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-phenylmethoxycarbothioylsulfanyloxan-2-yl]methyl acetate
CID 134936581
[(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 91077201
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 101426079

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-C-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-C-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl acetate (CID 56834555) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-C-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-C-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-C-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](S/C(Cc2ccccc2O[Si](C)(C)C(C)(C)C)=N\OS(=O)(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-C-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is BGDMVHYBBJQAJX-NLUBZIJASA-N. The full InChI is InChI=1S/C28H41NO14S2Si/c1-16(30)37-15-22-24(38-17(2)31)25(39-18(3)32)26(40-19(4)33)27(41-22)44-23(29-43-45(34,35)36)14-20-12-10-11-13-21(20)42-46(8,9)28(5,6)7/h10-13,22,24-27H,14-15H2,1-9H3,(H,34,35,36)/b29-23-/t22-,24-,25+,26-,27+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-C-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-C-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 707.85 g/mol, XLogP of 3.56, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-C-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 56834555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).