[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5R,6S)-3,4,5-triacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate

C32H50O18Si — CID 67063096

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5R,6S)-3,4,5-triacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@@H]2O[C@H](C(O)[Si](C)(C)C(C)(C)C)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@]2(O)C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H50O18Si/c1-14(33)30(41)25(26(40)51(11,12)29(8,9)10)49-28(31(42,15(2)34)32(30,43)16(3)35)50-27-24(47-20(7)39)23(46-19(6)38)22(45-18(5)37)21(48-27)13-44-17(4)36/h21-28,40-43H,13H2,1-12H3/t21-,22-,23+,24-,25-,26?,27-,28+,30-,31+,32+/m1/s1
InChIKeyDMACOHMNOOOAPZ-HKMWIZMESA-N
MW750.82 g/mol
LogP-0.82
Rot. Bonds12

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5R,6S)-3,4,5-triacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5R,6S)-3,4,5-triacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 67063096) has the molecular formula C32H50O18Si and a molecular weight of 750.82 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5R,6S)-3,4,5-triacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5R,6S)-3,4,5-triacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID67063096
Molecular FormulaC32H50O18Si
Molecular Weight750.82 g/mol
Exact Mass750.28
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5R,6S)-3,4,5-triacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@@H]2O[C@H](C(O)[Si](C)(C)C(C)(C)C)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@]2(O)C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H50O18Si/c1-14(33)30(41)25(26(40)51(11,12)29(8,9)10)49-28(31(42,15(2)34)32(30,43)16(3)35)50-27-24(47-20(7)39)23(46-19(6)38)22(45-18(5)37)21(48-27)13-44-17(4)36/h21-28,40-43H,13H2,1-12H3/t21-,22-,23+,24-,25-,26?,27-,28+,30-,31+,32+/m1/s1
InChIKeyDMACOHMNOOOAPZ-HKMWIZMESA-N
XLogP-0.82
TPSA265.02 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.82
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5R,6S)-3,4,5-triacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-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,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5R,6S)-3,4,5-triacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5R,6S)-3,4,5-triacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 67063096) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5R,6S)-3,4,5-triacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5R,6S)-3,4,5-triacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5R,6S)-3,4,5-triacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](O[C@@H]2O[C@H](C(O)[Si](C)(C)C(C)(C)C)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@]2(O)C(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,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5R,6S)-3,4,5-triacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is DMACOHMNOOOAPZ-HKMWIZMESA-N. The full InChI is InChI=1S/C32H50O18Si/c1-14(33)30(41)25(26(40)51(11,12)29(8,9)10)49-28(31(42,15(2)34)32(30,43)16(3)35)50-27-24(47-20(7)39)23(46-19(6)38)22(45-18(5)37)21(48-27)13-44-17(4)36/h21-28,40-43H,13H2,1-12H3/t21-,22-,23+,24-,25-,26?,27-,28+,30-,31+,32+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5R,6S)-3,4,5-triacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5R,6S)-3,4,5-triacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 750.82 g/mol, XLogP of -0.82, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5R,6S)-3,4,5-triacetyl-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 67063096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).