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

C29H41NO14SSi — CID 100995941

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrothiophen-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[C@H](c3ccc([N+](=O)[O-])s3)O2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H41NO14SSi/c1-15(31)37-14-21-25(38-16(2)32)26(39-17(3)33)27(40-18(4)34)28(42-21)43-24-13-19(44-46(8,9)29(5,6)7)12-20(41-24)22-10-11-23(45-22)30(35)36/h10-11,13,20-21,24-28H,12,14H2,1-9H3/t20-,21-,24-,25-,26+,27-,28+/m1/s1
InChIKeyIYHFZFSMGZLMTC-QUOQNKLBSA-N
MW687.79 g/mol
LogP4.45
Rot. Bonds11

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrothiophen-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,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrothiophen-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 100995941) has the molecular formula C29H41NO14SSi and a molecular weight of 687.79 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrothiophen-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,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrothiophen-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate
PubChem CID100995941
Molecular FormulaC29H41NO14SSi
Molecular Weight687.79 g/mol
Exact Mass687.20
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrothiophen-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[C@H](c3ccc([N+](=O)[O-])s3)O2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H41NO14SSi/c1-15(31)37-14-21-25(38-16(2)32)26(39-17(3)33)27(40-18(4)34)28(42-21)43-24-13-19(44-46(8,9)29(5,6)7)12-20(41-24)22-10-11-23(45-22)30(35)36/h10-11,13,20-21,24-28H,12,14H2,1-9H3/t20-,21-,24-,25-,26+,27-,28+/m1/s1
InChIKeyIYHFZFSMGZLMTC-QUOQNKLBSA-N
XLogP4.45
TPSA185.26 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.79
LogP ≤ 54.45
H-Bond Donors ≤ 50
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': '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,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrothiophen-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(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
[4,5-diacetyloxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl]oxy-3-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 14299941
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10628919
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101336201
[(3R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-3-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 131700695
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate
CID 122219989
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenyl)sulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101048081
[(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrooxyoxan-3-yl] acetate
CID 11733315
tert-butyl (1S,5R,6R)-4-methyl-6-nitro-5-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclohex-3-ene-1-carboxylate
CID 129448262
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)carbonyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102021321
[(2R,3S,4S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)carbonyloxyoxan-2-yl]methyl acetate
CID 166546045

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrothiophen-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,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrothiophen-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate (CID 100995941) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrothiophen-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,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrothiophen-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,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrothiophen-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[C@H](c3ccc([N+](=O)[O-])s3)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,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrothiophen-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate?
The InChIKey is IYHFZFSMGZLMTC-QUOQNKLBSA-N. The full InChI is InChI=1S/C29H41NO14SSi/c1-15(31)37-14-21-25(38-16(2)32)26(39-17(3)33)27(40-18(4)34)28(42-21)43-24-13-19(44-46(8,9)29(5,6)7)12-20(41-24)22-10-11-23(45-22)30(35)36/h10-11,13,20-21,24-28H,12,14H2,1-9H3/t20-,21-,24-,25-,26+,27-,28+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrothiophen-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,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrothiophen-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 687.79 g/mol, XLogP of 4.45, 11 rotatable bonds, 0 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-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-nitrothiophen-2-yl)-3,6-dihydro-2H-pyran-6-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 100995941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).