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

C32H39FO17S — CID 13384943

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccc(F)cc2)[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/C32H39FO17S/c1-14(34)41-12-23-25(43-16(3)36)27(44-17(4)37)29(46-19(6)39)31(48-23)50-26-24(13-42-15(2)35)49-32(51-22-10-8-21(33)9-11-22)30(47-20(7)40)28(26)45-18(5)38/h8-11,23-32H,12-13H2,1-7H3/t23-,24-,25-,26-,27+,28+,29-,30-,31-,32+/m1/s1
InChIKeyFEMRMNVEYROJOO-MMXCIQNPSA-N
MW746.71 g/mol
LogP1.54
Rot. Bonds13

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)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-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 13384943) has the molecular formula C32H39FO17S and a molecular weight of 746.71 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-(4-fluorophenyl)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-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID13384943
Molecular FormulaC32H39FO17S
Molecular Weight746.71 g/mol
Exact Mass746.19
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccc(F)cc2)[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/C32H39FO17S/c1-14(34)41-12-23-25(43-16(3)36)27(44-17(4)37)29(46-19(6)39)31(48-23)50-26-24(13-42-15(2)35)49-32(51-22-10-8-21(33)9-11-22)30(47-20(7)40)28(26)45-18(5)38/h8-11,23-32H,12-13H2,1-7H3/t23-,24-,25-,26-,27+,28+,29-,30-,31-,32+/m1/s1
InChIKeyFEMRMNVEYROJOO-MMXCIQNPSA-N
XLogP1.54
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.71
LogP ≤ 51.54
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-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 13384943) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2ccc(F)cc2)[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-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is FEMRMNVEYROJOO-MMXCIQNPSA-N. The full InChI is InChI=1S/C32H39FO17S/c1-14(34)41-12-23-25(43-16(3)36)27(44-17(4)37)29(46-19(6)39)31(48-23)50-26-24(13-42-15(2)35)49-32(51-22-10-8-21(33)9-11-22)30(47-20(7)40)28(26)45-18(5)38/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-(4-fluorophenyl)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-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 746.71 g/mol, XLogP of 1.54, 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-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 13384943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).