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

C17H21NO7S — CID 52949418

IUPAC[(2R,3R,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](NS(=O)(=O)c2ccc(C)cc2)C=C[C@H]1OC(C)=O
InChIInChI=1S/C17H21NO7S/c1-11-4-6-14(7-5-11)26(21,22)18-17-9-8-15(24-13(3)20)16(25-17)10-23-12(2)19/h4-9,15-18H,10H2,1-3H3/t15-,16-,17+/m1/s1
InChIKeyZULXKBMVHDMLRW-ZACQAIPSSA-N
MW383.42 g/mol
LogP1.05
Rot. Bonds6

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

[(2R,3R,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 52949418) has the molecular formula C17H21NO7S and a molecular weight of 383.42 g/mol. Its IUPAC name is [(2R,3R,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID52949418
Molecular FormulaC17H21NO7S
Molecular Weight383.42 g/mol
Exact Mass383.10
IUPAC Name[(2R,3R,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](NS(=O)(=O)c2ccc(C)cc2)C=C[C@H]1OC(C)=O
InChIInChI=1S/C17H21NO7S/c1-11-4-6-14(7-5-11)26(21,22)18-17-9-8-15(24-13(3)20)16(25-17)10-23-12(2)19/h4-9,15-18H,10H2,1-3H3/t15-,16-,17+/m1/s1
InChIKeyZULXKBMVHDMLRW-ZACQAIPSSA-N
XLogP1.05
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,5R,6S,7E)-7-[2-[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate
CID 9556039
N-[(3R,4S,5Z,11R,12S,13Z)-11-methoxy-4,12-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-5,13-dien-3-yl]-4-methylbenzenesulfonamide
CID 16758333
methyl (Z,5R,6S,7Z)-7-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate
CID 16758431
[(2R,3S,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 52944632
[(2R,3S,6S)-3,5-diacetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 52946968
N-[(3R,4S,5Z,11S,12S,13Z)-11-methoxy-4,12-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-5,13-dien-3-yl]-4-methylbenzenesulfonamide
CID 16758262
GlyTouCan:G41698HV
CID 54640172
N-[(1R,6Z,8R,9R,14Z,16R,17R,20S)-20-hydroxy-8,16-dimethyl-4,12-dioxo-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-trien-9-yl]-4-methylbenzenesulfonamide
CID 16758259
[(2R,3R)-3-acetyloxy-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134847946
[(2R,3S)-3-acetyloxy-6-[(4-fluorophenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134943197
methyl 2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382576
ethyl (E)-4-[(4-methylphenyl)sulfonylamino]but-2-enoate
CID 25138497

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 52949418) is [(2R,3R,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](NS(=O)(=O)c2ccc(C)cc2)C=C[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is ZULXKBMVHDMLRW-ZACQAIPSSA-N. The full InChI is InChI=1S/C17H21NO7S/c1-11-4-6-14(7-5-11)26(21,22)18-17-9-8-15(24-13(3)20)16(25-17)10-23-12(2)19/h4-9,15-18H,10H2,1-3H3/t15-,16-,17+/m1/s1.
What are the key properties of [(2R,3R,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3R,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 383.42 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 52949418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).