[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

C33H39F3O17S — CID 54395317

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2cccc(C(F)(F)F)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[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/C33H39F3O17S/c1-14(37)44-12-23-25(46-16(3)39)27(47-17(4)40)29(49-19(6)42)31(51-23)53-26-24(13-45-15(2)38)52-32(30(50-20(7)43)28(26)48-18(5)41)54-22-10-8-9-21(11-22)33(34,35)36/h8-11,23-32H,12-13H2,1-7H3/t23-,24-,25-,26-,27+,28+,29-,30-,31-,32+/m1/s1
InChIKeyVJNFWQBYVNYFIP-MMXCIQNPSA-N
MW796.72 g/mol
LogP2.42
Rot. Bonds13

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 54395317) has the molecular formula C33H39F3O17S and a molecular weight of 796.72 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID54395317
Molecular FormulaC33H39F3O17S
Molecular Weight796.72 g/mol
Exact Mass796.19
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2cccc(C(F)(F)F)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[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/C33H39F3O17S/c1-14(37)44-12-23-25(46-16(3)39)27(47-17(4)40)29(49-19(6)42)31(51-23)53-26-24(13-45-15(2)38)52-32(30(50-20(7)43)28(26)48-18(5)41)54-22-10-8-9-21(11-22)33(34,35)36/h8-11,23-32H,12-13H2,1-7H3/t23-,24-,25-,26-,27+,28+,29-,30-,31-,32+/m1/s1
InChIKeyVJNFWQBYVNYFIP-MMXCIQNPSA-N
XLogP2.42
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.72
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-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-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 54395317) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2cccc(C(F)(F)F)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[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,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is VJNFWQBYVNYFIP-MMXCIQNPSA-N. The full InChI is InChI=1S/C33H39F3O17S/c1-14(37)44-12-23-25(46-16(3)39)27(47-17(4)40)29(49-19(6)42)31(51-23)53-26-24(13-45-15(2)38)52-32(30(50-20(7)43)28(26)48-18(5)41)54-22-10-8-9-21(11-22)33(34,35)36/h8-11,23-32H,12-13H2,1-7H3/t23-,24-,25-,26-,27+,28+,29-,30-,31-,32+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 796.72 g/mol, XLogP of 2.42, 13 rotatable bonds, 0 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-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 54395317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).