[(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate

C19H24O8S — CID 163587991

IUPAC[(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Sc2ccc(C)cc2)C(OC(C)=O)C(OC(C)=O)[C@@H]1O
InChIInChI=1S/C19H24O8S/c1-10-5-7-14(8-6-10)28-19-18(26-13(4)22)17(25-12(3)21)16(23)15(27-19)9-24-11(2)20/h5-8,15-19,23H,9H2,1-4H3/t15?,16-,17?,18?,19+/m1/s1
InChIKeyGNCRECKLQBDKKJ-WVFDYHARSA-N
MW412.46 g/mol
LogP1.60
Rot. Bonds6

About [(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate

[(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate (PubChem CID 163587991) has the molecular formula C19H24O8S and a molecular weight of 412.46 g/mol. Its IUPAC name is [(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
PubChem CID163587991
Molecular FormulaC19H24O8S
Molecular Weight412.46 g/mol
Exact Mass412.12
IUPAC Name[(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Sc2ccc(C)cc2)C(OC(C)=O)C(OC(C)=O)[C@@H]1O
InChIInChI=1S/C19H24O8S/c1-10-5-7-14(8-6-10)28-19-18(26-13(4)22)17(25-12(3)21)16(23)15(27-19)9-24-11(2)20/h5-8,15-19,23H,9H2,1-4H3/t15?,16-,17?,18?,19+/m1/s1
InChIKeyGNCRECKLQBDKKJ-WVFDYHARSA-N
XLogP1.60
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 102266235
[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-aminophenyl)sulfanyloxan-2-yl]methyl acetate
CID 13219105
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxyphenyl)sulfanyloxan-2-yl]methyl acetate
CID 70254649
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-chlorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 124837344
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468221
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-methylphenyl)disulfanyl]oxan-2-yl]methyl acetate
CID 102503651
[(2R,3S,4S,5R,6S)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102308420

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate (CID 163587991) is [(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](Sc2ccc(C)cc2)C(OC(C)=O)C(OC(C)=O)[C@@H]1O.
What is the InChIKey of [(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
The InChIKey is GNCRECKLQBDKKJ-WVFDYHARSA-N. The full InChI is InChI=1S/C19H24O8S/c1-10-5-7-14(8-6-10)28-19-18(26-13(4)22)17(25-12(3)21)16(23)15(27-19)9-24-11(2)20/h5-8,15-19,23H,9H2,1-4H3/t15?,16-,17?,18?,19+/m1/s1.
What are the key properties of [(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
[(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate has a molecular weight of 412.46 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 163587991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).