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

C32H39FO17S — CID 135034424

IUPAC[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](O[C@@H]2C(COC(C)=O)O[C@@H](Sc3ccc(F)cc3)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(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-RQTHUCIVSA-N
MW746.71 g/mol
LogP1.54
Rot. Bonds13

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

[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 135034424) has the molecular formula C32H39FO17S and a molecular weight of 746.71 g/mol. Its IUPAC name is [(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID135034424
Molecular FormulaC32H39FO17S
Molecular Weight746.71 g/mol
Exact Mass746.19
IUPAC Name[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](O[C@@H]2C(COC(C)=O)O[C@@H](Sc3ccc(F)cc3)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(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-RQTHUCIVSA-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 [(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Npc265687
CID 6364823
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-en-2-ylsulfinyl]phenyl]sulfinylprop-2-enoxy]oxan-2-yl]methyl acetate
CID 44590950
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 101433829
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10950254
[(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate
CID 135034425
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 2728905
Phenyl 4-O-beta-D-galactopyranosyl-1-thio-beta-D-glucopyranoside
CID 10928206
Phenyl 2,3,4,6-Tetra-O-acetyl-1-thio-|A-D-mannopyranoside
CID 10993883
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11247665
[(3R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 121233835
[(3R,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 134830630

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 135034424) is [(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](O[C@@H]2C(COC(C)=O)O[C@@H](Sc3ccc(F)cc3)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is FEMRMNVEYROJOO-RQTHUCIVSA-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 [(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,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 [(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 135034424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).