[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxy-2-methoxybutan-2-yl]oxyoxan-2-yl]methyl acetate

C35H48O12Si — CID 14752043

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxy-2-methoxybutan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCOC(C)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C35H48O12Si/c1-23(36)41-22-29-30(43-24(2)37)31(44-25(3)38)32(45-26(4)39)33(46-29)47-35(8,40-9)20-21-42-48(34(5,6)7,27-16-12-10-13-17-27)28-18-14-11-15-19-28/h10-19,29-33H,20-22H2,1-9H3/t29-,30-,31+,32-,33+,35?/m1/s1
InChIKeyNYEPQUYVTGPIQE-NOQCOBGDSA-N
MW688.84 g/mol
LogP3.42
Rot. Bonds14

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxy-2-methoxybutan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxy-2-methoxybutan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 14752043) has the molecular formula C35H48O12Si and a molecular weight of 688.84 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxy-2-methoxybutan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxy-2-methoxybutan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID14752043
Molecular FormulaC35H48O12Si
Molecular Weight688.84 g/mol
Exact Mass688.29
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxy-2-methoxybutan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCOC(C)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C35H48O12Si/c1-23(36)41-22-29-30(43-24(2)37)31(44-25(3)38)32(45-26(4)39)33(46-29)47-35(8,40-9)20-21-42-48(34(5,6)7,27-16-12-10-13-17-27)28-18-14-11-15-19-28/h10-19,29-33H,20-22H2,1-9H3/t29-,30-,31+,32-,33+,35?/m1/s1
InChIKeyNYEPQUYVTGPIQE-NOQCOBGDSA-N
XLogP3.42
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.84
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxy-2-methoxybutan-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxy-2-methoxybutan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxy-2-methoxybutan-2-yl]oxyoxan-2-yl]methyl acetate (CID 14752043) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxy-2-methoxybutan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxy-2-methoxybutan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxy-2-methoxybutan-2-yl]oxyoxan-2-yl]methyl acetate is COC(C)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[C@@H]1O[C@H](COC(C)=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-[4-[tert-butyl(diphenyl)silyl]oxy-2-methoxybutan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is NYEPQUYVTGPIQE-NOQCOBGDSA-N. The full InChI is InChI=1S/C35H48O12Si/c1-23(36)41-22-29-30(43-24(2)37)31(44-25(3)38)32(45-26(4)39)33(46-29)47-35(8,40-9)20-21-42-48(34(5,6)7,27-16-12-10-13-17-27)28-18-14-11-15-19-28/h10-19,29-33H,20-22H2,1-9H3/t29-,30-,31+,32-,33+,35?/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxy-2-methoxybutan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxy-2-methoxybutan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 688.84 g/mol, XLogP of 3.42, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxy-2-methoxybutan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 14752043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).