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

C17H21NO7S — CID 52944632

IUPAC[(2R,3S,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-/m0/s1
InChIKeyZULXKBMVHDMLRW-BBWFWOEESA-N
MW383.42 g/mol
LogP1.05
Rot. Bonds6

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

[(2R,3S,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 52944632) has the molecular formula C17H21NO7S and a molecular weight of 383.42 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID52944632
Molecular FormulaC17H21NO7S
Molecular Weight383.42 g/mol
Exact Mass383.10
IUPAC Name[(2R,3S,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-/m0/s1
InChIKeyZULXKBMVHDMLRW-BBWFWOEESA-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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 52944632) is [(2R,3S,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,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,3S,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is ZULXKBMVHDMLRW-BBWFWOEESA-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-/m0/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,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,3S,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 52944632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).