[(2R,3S,5S)-6-(acetyloxymethyl)-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate;[(2R,3S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate

C45H52O10S2 — CID 159175780

IUPAC[(2R,3S,5S)-6-(acetyloxymethyl)-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate;[(2R,3S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
SMILESCC(=O)OCC1O[C@H](Sc2ccc(C)cc2)[C@@H](OC(=O)c2ccccc2)C(C)[C@@H]1C.Cc1ccc(S[C@H]2OC(CO)[C@@H](O)C(C)[C@@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H28O5S.C21H24O5S/c1-15-10-12-20(13-11-15)30-24-22(29-23(26)19-8-6-5-7-9-19)17(3)16(2)21(28-24)14-27-18(4)25;1-13-8-10-16(11-9-13)27-21-19(14(2)18(23)17(12-22)25-21)26-20(24)15-6-4-3-5-7-15/h5-13,16-17,21-22,24H,14H2,1-4H3;3-11,14,17-19,21-23H,12H2,1-2H3/t16-,17?,21?,22-,24+;14?,17?,18-,19-,21+/m00/s1
InChIKeyKMGIBCLXBJRYMM-MRRCFURBSA-N
MW817.04 g/mol
LogP7.90
Rot. Bonds11

About [(2R,3S,5S)-6-(acetyloxymethyl)-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate;[(2R,3S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate

[(2R,3S,5S)-6-(acetyloxymethyl)-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate;[(2R,3S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate (PubChem CID 159175780) has the molecular formula C45H52O10S2 and a molecular weight of 817.04 g/mol. Its IUPAC name is [(2R,3S,5S)-6-(acetyloxymethyl)-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate;[(2R,3S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,5S)-6-(acetyloxymethyl)-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate;[(2R,3S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
PubChem CID159175780
Molecular FormulaC45H52O10S2
Molecular Weight817.04 g/mol
Exact Mass816.30
IUPAC Name[(2R,3S,5S)-6-(acetyloxymethyl)-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate;[(2R,3S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
SMILESCC(=O)OCC1O[C@H](Sc2ccc(C)cc2)[C@@H](OC(=O)c2ccccc2)C(C)[C@@H]1C.Cc1ccc(S[C@H]2OC(CO)[C@@H](O)C(C)[C@@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H28O5S.C21H24O5S/c1-15-10-12-20(13-11-15)30-24-22(29-23(26)19-8-6-5-7-9-19)17(3)16(2)21(28-24)14-27-18(4)25;1-13-8-10-16(11-9-13)27-21-19(14(2)18(23)17(12-22)25-21)26-20(24)15-6-4-3-5-7-15/h5-13,16-17,21-22,24H,14H2,1-4H3;3-11,14,17-19,21-23H,12H2,1-2H3/t16-,17?,21?,22-,24+;14?,17?,18-,19-,21+/m00/s1
InChIKeyKMGIBCLXBJRYMM-MRRCFURBSA-N
XLogP7.90
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.04
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,5S)-6-(acetyloxymethyl)-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate;[(2R,3S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate with MolForge

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Related Compounds

[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3S,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] benzoate
CID 10102063
[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
CID 15756159
[(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 163587991
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 154474342
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2R,3R,4R,5R,6S)-5-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate
CID 69037132
[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 102302505
[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyl-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate
CID 44605555
[(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate
CID 11398659

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-6-(acetyloxymethyl)-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate;[(2R,3S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate?
The IUPAC name of [(2R,3S,5S)-6-(acetyloxymethyl)-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate;[(2R,3S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate (CID 159175780) is [(2R,3S,5S)-6-(acetyloxymethyl)-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate;[(2R,3S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,5S)-6-(acetyloxymethyl)-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate;[(2R,3S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,5S)-6-(acetyloxymethyl)-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate;[(2R,3S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate is CC(=O)OCC1O[C@H](Sc2ccc(C)cc2)[C@@H](OC(=O)c2ccccc2)C(C)[C@@H]1C.Cc1ccc(S[C@H]2OC(CO)[C@@H](O)C(C)[C@@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2R,3S,5S)-6-(acetyloxymethyl)-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate;[(2R,3S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate?
The InChIKey is KMGIBCLXBJRYMM-MRRCFURBSA-N. The full InChI is InChI=1S/C24H28O5S.C21H24O5S/c1-15-10-12-20(13-11-15)30-24-22(29-23(26)19-8-6-5-7-9-19)17(3)16(2)21(28-24)14-27-18(4)25;1-13-8-10-16(11-9-13)27-21-19(14(2)18(23)17(12-22)25-21)26-20(24)15-6-4-3-5-7-15/h5-13,16-17,21-22,24H,14H2,1-4H3;3-11,14,17-19,21-23H,12H2,1-2H3/t16-,17?,21?,22-,24+;14?,17?,18-,19-,21+/m00/s1.
What are the key properties of [(2R,3S,5S)-6-(acetyloxymethyl)-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate;[(2R,3S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate?
[(2R,3S,5S)-6-(acetyloxymethyl)-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate;[(2R,3S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate has a molecular weight of 817.04 g/mol, XLogP of 7.90, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-6-(acetyloxymethyl)-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate;[(2R,3S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate is sourced from PubChem (CID 159175780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).