[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrofuran-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate

C31H43NO17Si — CID 100995943

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrofuran-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2C=C(O[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)[C@H](c3ccc([N+](=O)[O-])o3)O2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H43NO17Si/c1-15(33)40-14-22-27(42-17(3)35)28(43-18(4)36)29(44-19(5)37)30(46-22)48-24-13-21(49-50(9,10)31(6,7)8)26(41-16(2)34)25(47-24)20-11-12-23(45-20)32(38)39/h11-13,22,24-30H,14H2,1-10H3/t22-,24-,25+,26+,27-,28+,29-,30+/m1/s1
InChIKeySCIJOTVNOKDHNT-NCQFXCBFSA-N
MW729.76 g/mol
LogP3.52
Rot. Bonds12

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrofuran-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrofuran-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 100995943) has the molecular formula C31H43NO17Si and a molecular weight of 729.76 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrofuran-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrofuran-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate
PubChem CID100995943
Molecular FormulaC31H43NO17Si
Molecular Weight729.76 g/mol
Exact Mass729.23
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrofuran-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2C=C(O[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)[C@H](c3ccc([N+](=O)[O-])o3)O2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H43NO17Si/c1-15(33)40-14-22-27(42-17(3)35)28(43-18(4)36)29(44-19(5)37)30(46-22)48-24-13-21(49-50(9,10)31(6,7)8)26(41-16(2)34)25(47-24)20-11-12-23(45-20)32(38)39/h11-13,22,24-30H,14H2,1-10H3/t22-,24-,25+,26+,27-,28+,29-,30+/m1/s1
InChIKeySCIJOTVNOKDHNT-NCQFXCBFSA-N
XLogP3.52
TPSA224.70 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.76
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrofuran-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrofuran-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrofuran-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate (CID 100995943) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrofuran-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrofuran-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrofuran-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C=C(O[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)[C@H](c3ccc([N+](=O)[O-])o3)O2)[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-[[(2R,3R,6R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrofuran-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate?
The InChIKey is SCIJOTVNOKDHNT-NCQFXCBFSA-N. The full InChI is InChI=1S/C31H43NO17Si/c1-15(33)40-14-22-27(42-17(3)35)28(43-18(4)36)29(44-19(5)37)30(46-22)48-24-13-21(49-50(9,10)31(6,7)8)26(41-16(2)34)25(47-24)20-11-12-23(45-20)32(38)39/h11-13,22,24-30H,14H2,1-10H3/t22-,24-,25+,26+,27-,28+,29-,30+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrofuran-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrofuran-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 729.76 g/mol, XLogP of 3.52, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrofuran-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 100995943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).