[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate

C40H46O15 — CID 100962638

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1O
InChIInChI=1S/C40H46O15/c1-23(41)48-21-31-34(50-24(2)42)36(51-25(3)43)37(52-26(4)44)39(54-31)55-35-32(45)30(53-38(47-5)33(35)46)22-49-40(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-20,30-39,45-46H,21-22H2,1-5H3/t30-,31-,32+,33-,34-,35+,36+,37-,38+,39+/m1/s1
InChIKeyHZGDDYASCQBNLQ-UAFBXICISA-N
MW766.79 g/mol
LogP2.56
Rot. Bonds14

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 100962638) has the molecular formula C40H46O15 and a molecular weight of 766.79 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
PubChem CID100962638
Molecular FormulaC40H46O15
Molecular Weight766.79 g/mol
Exact Mass766.28
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1O
InChIInChI=1S/C40H46O15/c1-23(41)48-21-31-34(50-24(2)42)36(51-25(3)43)37(52-26(4)44)39(54-31)55-35-32(45)30(53-38(47-5)33(35)46)22-49-40(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-20,30-39,45-46H,21-22H2,1-5H3/t30-,31-,32+,33-,34-,35+,36+,37-,38+,39+/m1/s1
InChIKeyHZGDDYASCQBNLQ-UAFBXICISA-N
XLogP2.56
TPSA191.81 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.79
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 92853375
[(2R,3S,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171395870
[(3S,6R)-3,4,5-triacetyloxy-6-[[(3R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 134837859
[(2R,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 12897868
[(2S,3R,4R,5R,6S)-4,5,6-trimethoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11945275
[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate
CID 101133692
[(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 134837855
[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171123435
[3,4-diacetyloxy-5-(acetyloxymethyl)-5-[3,4-diacetyloxy-5-hydroxy-6-(trityloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate
CID 540714
2-methoxy-5-(trityloxymethyl)oxolane-3,4-diol
CID 618218
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10055035
(2S,3R,4S,5R)-2-methoxy-5-(trityloxymethyl)oxolane-3,4-diol
CID 70409526

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate (CID 100962638) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate is CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is HZGDDYASCQBNLQ-UAFBXICISA-N. The full InChI is InChI=1S/C40H46O15/c1-23(41)48-21-31-34(50-24(2)42)36(51-25(3)43)37(52-26(4)44)39(54-31)55-35-32(45)30(53-38(47-5)33(35)46)22-49-40(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-20,30-39,45-46H,21-22H2,1-5H3/t30-,31-,32+,33-,34-,35+,36+,37-,38+,39+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 766.79 g/mol, XLogP of 2.56, 14 rotatable bonds, 2 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-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 100962638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).