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

C19H24O7S — CID 163339393

IUPAC[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](Sc2ccc(C)cc2)[C@H]1OC(C)=O
InChIInChI=1S/C19H24O7S/c1-10-6-8-15(9-7-10)27-19-18(26-14(5)22)17(25-13(4)21)16(11(2)23-19)24-12(3)20/h6-9,11,16-19H,1-5H3/t11-,16-,17+,18-,19-/m0/s1
InChIKeyIUPHPIKXHZLVMM-BXOSFRQCSA-N
MW396.46 g/mol
LogP2.63
Rot. Bonds5

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

[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate (PubChem CID 163339393) has the molecular formula C19H24O7S and a molecular weight of 396.46 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate
PubChem CID163339393
Molecular FormulaC19H24O7S
Molecular Weight396.46 g/mol
Exact Mass396.12
IUPAC Name[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](Sc2ccc(C)cc2)[C@H]1OC(C)=O
InChIInChI=1S/C19H24O7S/c1-10-6-8-15(9-7-10)27-19-18(26-14(5)22)17(25-13(4)21)16(11(2)23-19)24-12(3)20/h6-9,11,16-19H,1-5H3/t11-,16-,17+,18-,19-/m0/s1
InChIKeyIUPHPIKXHZLVMM-BXOSFRQCSA-N
XLogP2.63
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] acetate
CID 176816216
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 71122940
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 167566007
[(2S,3R,4R,5S,6S)-5-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] 4-oxopentanoate
CID 16724570
[(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 163587991
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
(4,5-diacetyloxy-2-methyl-6-pyridin-2-ylsulfanyloxan-3-yl) acetate
CID 4596255
[(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 71653974
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-[2-(2-iodophenyl)phenyl]sulfanyl-2-methyloxan-3-yl] acetate
CID 163207554
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
CID 102177734

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate (CID 163339393) is [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](Sc2ccc(C)cc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate?
The InChIKey is IUPHPIKXHZLVMM-BXOSFRQCSA-N. The full InChI is InChI=1S/C19H24O7S/c1-10-6-8-15(9-7-10)27-19-18(26-14(5)22)17(25-13(4)21)16(11(2)23-19)24-12(3)20/h6-9,11,16-19H,1-5H3/t11-,16-,17+,18-,19-/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate?
[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate has a molecular weight of 396.46 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate is sourced from PubChem (CID 163339393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).