[(3S,4S,6R)-3,4,5-triacetyloxy-6-[(1-phenyltetrazol-5-yl)sulfonylamino]oxan-2-yl]methyl acetate

C21H25N5O11S — CID 59475524

IUPAC[(3S,4S,6R)-3,4,5-triacetyloxy-6-[(1-phenyltetrazol-5-yl)sulfonylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](NS(=O)(=O)c2nnnn2-c2ccccc2)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H25N5O11S/c1-11(27)33-10-16-17(34-12(2)28)18(35-13(3)29)19(36-14(4)30)20(37-16)23-38(31,32)21-22-24-25-26(21)15-8-6-5-7-9-15/h5-9,16-20,23H,10H2,1-4H3/t16?,17-,18-,19?,20+/m0/s1
InChIKeyJMQLFMBSEZOVHL-YODPDHEQSA-N
MW555.52 g/mol
LogP-0.98
Rot. Bonds9

About [(3S,4S,6R)-3,4,5-triacetyloxy-6-[(1-phenyltetrazol-5-yl)sulfonylamino]oxan-2-yl]methyl acetate

[(3S,4S,6R)-3,4,5-triacetyloxy-6-[(1-phenyltetrazol-5-yl)sulfonylamino]oxan-2-yl]methyl acetate (PubChem CID 59475524) has the molecular formula C21H25N5O11S and a molecular weight of 555.52 g/mol. Its IUPAC name is [(3S,4S,6R)-3,4,5-triacetyloxy-6-[(1-phenyltetrazol-5-yl)sulfonylamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,6R)-3,4,5-triacetyloxy-6-[(1-phenyltetrazol-5-yl)sulfonylamino]oxan-2-yl]methyl acetate
PubChem CID59475524
Molecular FormulaC21H25N5O11S
Molecular Weight555.52 g/mol
Exact Mass555.13
IUPAC Name[(3S,4S,6R)-3,4,5-triacetyloxy-6-[(1-phenyltetrazol-5-yl)sulfonylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](NS(=O)(=O)c2nnnn2-c2ccccc2)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H25N5O11S/c1-11(27)33-10-16-17(34-12(2)28)18(35-13(3)29)19(36-14(4)30)20(37-16)23-38(31,32)21-22-24-25-26(21)15-8-6-5-7-9-15/h5-9,16-20,23H,10H2,1-4H3/t16?,17-,18-,19?,20+/m0/s1
InChIKeyJMQLFMBSEZOVHL-YODPDHEQSA-N
XLogP-0.98
TPSA204.20 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(3S,4S,6R)-3,4,5-triacetyloxy-6-[(1-phenyltetrazol-5-yl)sulfonylamino]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate
CID 102290986
[(3R,4S,6R)-3,4,5-triacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate
CID 89026191
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(phenylcarbamothioylamino)oxolan-2-yl]methyl acetate
CID 101089615
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(benzenecarbonothioylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102018068
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate
CID 7152596
[(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate
CID 25228063
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate
CID 42044612
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-3,4,5-triacetyloxy-6-[(1-phenyltetrazol-5-yl)sulfonylamino]oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S,6R)-3,4,5-triacetyloxy-6-[(1-phenyltetrazol-5-yl)sulfonylamino]oxan-2-yl]methyl acetate (CID 59475524) is [(3S,4S,6R)-3,4,5-triacetyloxy-6-[(1-phenyltetrazol-5-yl)sulfonylamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,6R)-3,4,5-triacetyloxy-6-[(1-phenyltetrazol-5-yl)sulfonylamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S,6R)-3,4,5-triacetyloxy-6-[(1-phenyltetrazol-5-yl)sulfonylamino]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](NS(=O)(=O)c2nnnn2-c2ccccc2)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,6R)-3,4,5-triacetyloxy-6-[(1-phenyltetrazol-5-yl)sulfonylamino]oxan-2-yl]methyl acetate?
The InChIKey is JMQLFMBSEZOVHL-YODPDHEQSA-N. The full InChI is InChI=1S/C21H25N5O11S/c1-11(27)33-10-16-17(34-12(2)28)18(35-13(3)29)19(36-14(4)30)20(37-16)23-38(31,32)21-22-24-25-26(21)15-8-6-5-7-9-15/h5-9,16-20,23H,10H2,1-4H3/t16?,17-,18-,19?,20+/m0/s1.
What are the key properties of [(3S,4S,6R)-3,4,5-triacetyloxy-6-[(1-phenyltetrazol-5-yl)sulfonylamino]oxan-2-yl]methyl acetate?
[(3S,4S,6R)-3,4,5-triacetyloxy-6-[(1-phenyltetrazol-5-yl)sulfonylamino]oxan-2-yl]methyl acetate has a molecular weight of 555.52 g/mol, XLogP of -0.98, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-3,4,5-triacetyloxy-6-[(1-phenyltetrazol-5-yl)sulfonylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 59475524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).