[(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate

C22H21N5O9S — CID 25228063

IUPAC[(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate
SMILESCC(=O)O[C@H]1[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)O[C@@H]1CS(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C22H21N5O9S/c1-13-19(36-21(29)15-8-10-17(11-9-15)27(30)31)20(35-14(2)28)18(34-13)12-37(32,33)22-23-24-25-26(22)16-6-4-3-5-7-16/h3-11,13,18-20H,12H2,1-2H3/t13-,18+,19-,20+/m0/s1
InChIKeyTZPHXTNSTBAVHS-LGWHJFRWSA-N
MW531.50 g/mol
LogP1.29
Rot. Bonds8

About [(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate

[(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate (PubChem CID 25228063) has the molecular formula C22H21N5O9S and a molecular weight of 531.50 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate
PubChem CID25228063
Molecular FormulaC22H21N5O9S
Molecular Weight531.50 g/mol
Exact Mass531.11
IUPAC Name[(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate
SMILESCC(=O)O[C@H]1[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)O[C@@H]1CS(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C22H21N5O9S/c1-13-19(36-21(29)15-8-10-17(11-9-15)27(30)31)20(35-14(2)28)18(34-13)12-37(32,33)22-23-24-25-26(22)16-6-4-3-5-7-16/h3-11,13,18-20H,12H2,1-2H3/t13-,18+,19-,20+/m0/s1
InChIKeyTZPHXTNSTBAVHS-LGWHJFRWSA-N
XLogP1.29
TPSA182.71 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.50
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S,6R)-3,4,5-triacetyloxy-6-[(1-phenyltetrazol-5-yl)sulfonylamino]oxan-2-yl]methyl acetate
CID 59475524
2-[2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetic acid
CID 70566042
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate
CID 122219989
5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319143
[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(4-nitrophenoxy)-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71751089
[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(4-nitrophenoxy)-5-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71307217
benzenesulfonyl 4-nitrobenzoate
CID 11197556
2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide
CID 56602336
[(2R,3R,4S,5S,6S)-5-benzoyloxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71307224
[(2R,3R,4R)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041809
[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107500
[(2R,3R,4S,5R,6R)-3-acetyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate
CID 163014254

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate?
The IUPAC name of [(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate (CID 25228063) is [(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate is CC(=O)O[C@H]1[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)O[C@@H]1CS(=O)(=O)c1nnnn1-c1ccccc1.
What is the InChIKey of [(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate?
The InChIKey is TZPHXTNSTBAVHS-LGWHJFRWSA-N. The full InChI is InChI=1S/C22H21N5O9S/c1-13-19(36-21(29)15-8-10-17(11-9-15)27(30)31)20(35-14(2)28)18(34-13)12-37(32,33)22-23-24-25-26(22)16-6-4-3-5-7-16/h3-11,13,18-20H,12H2,1-2H3/t13-,18+,19-,20+/m0/s1.
What are the key properties of [(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate?
[(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate has a molecular weight of 531.50 g/mol, XLogP of 1.29, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 25228063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).