[(2R,3S,6S)-3,5-diacetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C19H23NO9S — CID 52946968

IUPAC[(2R,3S,6S)-3,5-diacetyloxy-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(OC(C)=O)=C[C@@H]1OC(C)=O
InChIInChI=1S/C19H23NO9S/c1-11-5-7-15(8-6-11)30(24,25)20-19-17(28-14(4)23)9-16(27-13(3)22)18(29-19)10-26-12(2)21/h5-9,16,18-20H,10H2,1-4H3/t16-,18+,19-/m0/s1
InChIKeyQIILUDBCNGEPBC-UHOSZYNNSA-N
MW441.46 g/mol
LogP0.94
Rot. Bonds7

About [(2R,3S,6S)-3,5-diacetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-3,5-diacetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 52946968) has the molecular formula C19H23NO9S and a molecular weight of 441.46 g/mol. Its IUPAC name is [(2R,3S,6S)-3,5-diacetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3,5-diacetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID52946968
Molecular FormulaC19H23NO9S
Molecular Weight441.46 g/mol
Exact Mass441.11
IUPAC Name[(2R,3S,6S)-3,5-diacetyloxy-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(OC(C)=O)=C[C@@H]1OC(C)=O
InChIInChI=1S/C19H23NO9S/c1-11-5-7-15(8-6-11)30(24,25)20-19-17(28-14(4)23)9-16(27-13(3)22)18(29-19)10-26-12(2)21/h5-9,16,18-20H,10H2,1-4H3/t16-,18+,19-/m0/s1
InChIKeyQIILUDBCNGEPBC-UHOSZYNNSA-N
XLogP0.94
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 50.94
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3,5-diacetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3,5-diacetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 52946968) is [(2R,3S,6S)-3,5-diacetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3,5-diacetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3,5-diacetyloxy-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(OC(C)=O)=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6S)-3,5-diacetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is QIILUDBCNGEPBC-UHOSZYNNSA-N. The full InChI is InChI=1S/C19H23NO9S/c1-11-5-7-15(8-6-11)30(24,25)20-19-17(28-14(4)23)9-16(27-13(3)22)18(29-19)10-26-12(2)21/h5-9,16,18-20H,10H2,1-4H3/t16-,18+,19-/m0/s1.
What are the key properties of [(2R,3S,6S)-3,5-diacetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3,5-diacetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 441.46 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3,5-diacetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 52946968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).