[(2R,3S,4R,5S,6S)-4-acetyloxy-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate

C16H29N3O7Si — CID 11675770

IUPAC[(2R,3S,4R,5S,6S)-4-acetyloxy-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](N=[N+]=[N-])[C@@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C16H29N3O7Si/c1-9(20)24-13-11(8-23-27(6,7)16(3,4)5)26-15(22)12(18-19-17)14(13)25-10(2)21/h11-15,22H,8H2,1-7H3/t11-,12+,13-,14-,15+/m1/s1
InChIKeyDHRXMYQVMRQTRU-KHMAMNHCSA-N
MW403.51 g/mol
LogP2.27
Rot. Bonds6

About [(2R,3S,4R,5S,6S)-4-acetyloxy-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate

[(2R,3S,4R,5S,6S)-4-acetyloxy-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate (PubChem CID 11675770) has the molecular formula C16H29N3O7Si and a molecular weight of 403.51 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-4-acetyloxy-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-4-acetyloxy-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate
PubChem CID11675770
Molecular FormulaC16H29N3O7Si
Molecular Weight403.51 g/mol
Exact Mass403.18
IUPAC Name[(2R,3S,4R,5S,6S)-4-acetyloxy-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](N=[N+]=[N-])[C@@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C16H29N3O7Si/c1-9(20)24-13-11(8-23-27(6,7)16(3,4)5)26-15(22)12(18-19-17)14(13)25-10(2)21/h11-15,22H,8H2,1-7H3/t11-,12+,13-,14-,15+/m1/s1
InChIKeyDHRXMYQVMRQTRU-KHMAMNHCSA-N
XLogP2.27
TPSA140.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-5-azido-6-hydroxyoxan-2-yl]methyl acetate
CID 124747063
[(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
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-azido-6-iodooxan-2-yl]methyl acetate
CID 13071823
[(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate
CID 129141116
[(3S,4R)-4-acetyloxy-5-azido-6-hydroxy-3-prop-1-enyloxan-2-yl]methyl acetate
CID 157229779
[(2R,3R,4S,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluorooxan-3-yl] acetate
CID 134937551
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl] 2,2,2-trichloroacetate
CID 102460148
[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-5-azido-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate
CID 22524541
[(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-azido-5-hydroxyoxan-2-yl]methyl acetate
CID 44626127
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2-trimethylsilylethoxy)oxan-3-yl] acetate
CID 14887630
[(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrooxyoxan-3-yl] acetate
CID 11733315

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-4-acetyloxy-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5S,6S)-4-acetyloxy-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate (CID 11675770) is [(2R,3S,4R,5S,6S)-4-acetyloxy-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-4-acetyloxy-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-4-acetyloxy-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](N=[N+]=[N-])[C@@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6S)-4-acetyloxy-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate?
The InChIKey is DHRXMYQVMRQTRU-KHMAMNHCSA-N. The full InChI is InChI=1S/C16H29N3O7Si/c1-9(20)24-13-11(8-23-27(6,7)16(3,4)5)26-15(22)12(18-19-17)14(13)25-10(2)21/h11-15,22H,8H2,1-7H3/t11-,12+,13-,14-,15+/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-4-acetyloxy-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate?
[(2R,3S,4R,5S,6S)-4-acetyloxy-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate has a molecular weight of 403.51 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-4-acetyloxy-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate is sourced from PubChem (CID 11675770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).