[(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methyloxan-2-yl]methyl acetate;carbon dioxide

C28H49N3O10Si — CID 158216829

IUPAC[(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methyloxan-2-yl]methyl acetate;carbon dioxide
SMILESCC(=O)OCC1O[C@@H](O[Si](C)(C)C(C)(C)C(C)C)C(N=[N+]=[N-])[C@@H](C)[C@@H]1O[C@@H]1OC(C)[C@@H](C)[C@H](C)C1OC(C)=O.O=C=O
InChIInChI=1S/C27H49N3O8Si.CO2/c1-14(2)27(9,10)39(11,12)38-25-22(29-30-28)17(5)23(21(36-25)13-33-19(7)31)37-26-24(35-20(8)32)16(4)15(3)18(6)34-26;2-1-3/h14-18,21-26H,13H2,1-12H3;/t15-,16-,17+,18?,21?,22?,23-,24?,25-,26-;/m0./s1
InChIKeyGCTHSHRMKMNLMK-QEVVLAKVSA-N
MW615.80 g/mol
LogP5.00
Rot. Bonds10

About [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methyloxan-2-yl]methyl acetate;carbon dioxide

[(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methyloxan-2-yl]methyl acetate;carbon dioxide (PubChem CID 158216829) has the molecular formula C28H49N3O10Si and a molecular weight of 615.80 g/mol. Its IUPAC name is [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methyloxan-2-yl]methyl acetate;carbon dioxide.

Molecular Properties

Compound Name[(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methyloxan-2-yl]methyl acetate;carbon dioxide
PubChem CID158216829
Molecular FormulaC28H49N3O10Si
Molecular Weight615.80 g/mol
Exact Mass615.32
IUPAC Name[(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methyloxan-2-yl]methyl acetate;carbon dioxide
SMILESCC(=O)OCC1O[C@@H](O[Si](C)(C)C(C)(C)C(C)C)C(N=[N+]=[N-])[C@@H](C)[C@@H]1O[C@@H]1OC(C)[C@@H](C)[C@H](C)C1OC(C)=O.O=C=O
InChIInChI=1S/C27H49N3O8Si.CO2/c1-14(2)27(9,10)39(11,12)38-25-22(29-30-28)17(5)23(21(36-25)13-33-19(7)31)37-26-24(35-20(8)32)16(4)15(3)18(6)34-26;2-1-3/h14-18,21-26H,13H2,1-12H3;/t15-,16-,17+,18?,21?,22?,23-,24?,25-,26-;/m0./s1
InChIKeyGCTHSHRMKMNLMK-QEVVLAKVSA-N
XLogP5.00
TPSA172.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.80
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

Analyze [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methyloxan-2-yl]methyl acetate;carbon dioxide with MolForge

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Related Compounds

[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyoxan-2-yl]methyl acetate
CID 76764654
(3S,4R,6S)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol
CID 158492021
[(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 102167538
[(2R,3S,4R,5R,6R)-4,6-diacetyloxy-5-azido-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12821207
[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
CID 118352385
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyoxan-2-yl]methyl acetate
CID 102035214
[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate
CID 126550256
[(3S,4R)-5-azido-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-nitrooxy-4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91869808
[(3R,4R)-5-azido-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-nitrooxy-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91865990
[(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-[(3R,4R,6R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 91119858
[(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-carbamoyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 56615439

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methyloxan-2-yl]methyl acetate;carbon dioxide?
The IUPAC name of [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methyloxan-2-yl]methyl acetate;carbon dioxide (CID 158216829) is [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methyloxan-2-yl]methyl acetate;carbon dioxide.
What is the SMILES notation for [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methyloxan-2-yl]methyl acetate;carbon dioxide?
The canonical SMILES for [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methyloxan-2-yl]methyl acetate;carbon dioxide is CC(=O)OCC1O[C@@H](O[Si](C)(C)C(C)(C)C(C)C)C(N=[N+]=[N-])[C@@H](C)[C@@H]1O[C@@H]1OC(C)[C@@H](C)[C@H](C)C1OC(C)=O.O=C=O.
What is the InChIKey of [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methyloxan-2-yl]methyl acetate;carbon dioxide?
The InChIKey is GCTHSHRMKMNLMK-QEVVLAKVSA-N. The full InChI is InChI=1S/C27H49N3O8Si.CO2/c1-14(2)27(9,10)39(11,12)38-25-22(29-30-28)17(5)23(21(36-25)13-33-19(7)31)37-26-24(35-20(8)32)16(4)15(3)18(6)34-26;2-1-3/h14-18,21-26H,13H2,1-12H3;/t15-,16-,17+,18?,21?,22?,23-,24?,25-,26-;/m0./s1.
What are the key properties of [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methyloxan-2-yl]methyl acetate;carbon dioxide?
[(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methyloxan-2-yl]methyl acetate;carbon dioxide has a molecular weight of 615.80 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methyloxan-2-yl]methyl acetate;carbon dioxide is sourced from PubChem (CID 158216829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).