[(4R,5R)-2,2-dimethyl-5-[(2-nitroimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

C17H21N3O7S — CID 125282731

IUPAC[(4R,5R)-2,2-dimethyl-5-[(2-nitroimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(C)(C)O[C@@H]2Cn2ccnc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H21N3O7S/c1-12-4-6-13(7-5-12)28(23,24)25-11-15-14(26-17(2,3)27-15)10-19-9-8-18-16(19)20(21)22/h4-9,14-15H,10-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyFEGOOYYSZCDVQQ-HUUCEWRRSA-N
MW411.44 g/mol
LogP2.03
Rot. Bonds7

About [(4R,5R)-2,2-dimethyl-5-[(2-nitroimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

[(4R,5R)-2,2-dimethyl-5-[(2-nitroimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 125282731) has the molecular formula C17H21N3O7S and a molecular weight of 411.44 g/mol. Its IUPAC name is [(4R,5R)-2,2-dimethyl-5-[(2-nitroimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4R,5R)-2,2-dimethyl-5-[(2-nitroimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID125282731
Molecular FormulaC17H21N3O7S
Molecular Weight411.44 g/mol
Exact Mass411.11
IUPAC Name[(4R,5R)-2,2-dimethyl-5-[(2-nitroimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(C)(C)O[C@@H]2Cn2ccnc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H21N3O7S/c1-12-4-6-13(7-5-12)28(23,24)25-11-15-14(26-17(2,3)27-15)10-19-9-8-18-16(19)20(21)22/h4-9,14-15H,10-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyFEGOOYYSZCDVQQ-HUUCEWRRSA-N
XLogP2.03
TPSA122.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
2-nitro-1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]imidazole
CID 54769193
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 51063167
[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13122564
[(2S)-3-(2-nitroimidazol-1-yl)-2-[(2S)-oxan-2-yl]oxypropyl] 4-methylbenzenesulfonate
CID 93115286
[(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl 4-methylbenzenesulfonate
CID 12897389
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
[(6S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 169438641
[(2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 59721089
[(4R,5R)-5-diethoxyphosphoryl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 102120992
[(3aR,6R,6aR)-4-hydroxy-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 54263497
[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 54275117

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-2,2-dimethyl-5-[(2-nitroimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4R,5R)-2,2-dimethyl-5-[(2-nitroimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (CID 125282731) is [(4R,5R)-2,2-dimethyl-5-[(2-nitroimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4R,5R)-2,2-dimethyl-5-[(2-nitroimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4R,5R)-2,2-dimethyl-5-[(2-nitroimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2OC(C)(C)O[C@@H]2Cn2ccnc2[N+](=O)[O-])cc1.
What is the InChIKey of [(4R,5R)-2,2-dimethyl-5-[(2-nitroimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is FEGOOYYSZCDVQQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H21N3O7S/c1-12-4-6-13(7-5-12)28(23,24)25-11-15-14(26-17(2,3)27-15)10-19-9-8-18-16(19)20(21)22/h4-9,14-15H,10-11H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of [(4R,5R)-2,2-dimethyl-5-[(2-nitroimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
[(4R,5R)-2,2-dimethyl-5-[(2-nitroimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 411.44 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-2,2-dimethyl-5-[(2-nitroimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 125282731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).