[(2R,3S,6S)-3-acetyloxy-6-[methyl-(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C18H23NO7S — CID 101433472

IUPAC[(2R,3S,6S)-3-acetyloxy-6-[methyl-(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](N(C)S(=O)(=O)c2ccc(C)cc2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C18H23NO7S/c1-12-5-7-15(8-6-12)27(22,23)19(4)18-10-9-16(25-14(3)21)17(26-18)11-24-13(2)20/h5-10,16-18H,11H2,1-4H3/t16-,17+,18-/m0/s1
InChIKeyIZZJSFHZDBLHKO-KSZLIROESA-N
MW397.45 g/mol
LogP1.39
Rot. Bonds6

About [(2R,3S,6S)-3-acetyloxy-6-[methyl-(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-3-acetyloxy-6-[methyl-(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 101433472) has the molecular formula C18H23NO7S and a molecular weight of 397.45 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-[methyl-(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-[methyl-(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID101433472
Molecular FormulaC18H23NO7S
Molecular Weight397.45 g/mol
Exact Mass397.12
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-[methyl-(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](N(C)S(=O)(=O)c2ccc(C)cc2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C18H23NO7S/c1-12-5-7-15(8-6-12)27(22,23)19(4)18-10-9-16(25-14(3)21)17(26-18)11-24-13(2)20/h5-10,16-18H,11H2,1-4H3/t16-,17+,18-/m0/s1
InChIKeyIZZJSFHZDBLHKO-KSZLIROESA-N
XLogP1.39
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,6R)-3-acetyloxy-6-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 122389497
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[3-acetyloxy-6-[4-[3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 123617972
[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11264656
[(3S)-3-acetyloxy-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70846153
[(2R,3R,6S)-3-acetyloxy-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101149191
[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 171125253
[(3S,6S)-3-acetyloxy-6-(4-aminophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 144652849
[(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate
CID 88745095
[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[methyl-(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[methyl-(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 101433472) is [(2R,3S,6S)-3-acetyloxy-6-[methyl-(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-[methyl-(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-[methyl-(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](N(C)S(=O)(=O)c2ccc(C)cc2)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6S)-3-acetyloxy-6-[methyl-(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is IZZJSFHZDBLHKO-KSZLIROESA-N. The full InChI is InChI=1S/C18H23NO7S/c1-12-5-7-15(8-6-12)27(22,23)19(4)18-10-9-16(25-14(3)21)17(26-18)11-24-13(2)20/h5-10,16-18H,11H2,1-4H3/t16-,17+,18-/m0/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-[methyl-(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-[methyl-(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 397.45 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3-acetyloxy-6-[methyl-(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 101433472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).