[(2R)-2-[(3aR,5S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate

C17H23N3O7S — CID 102501624

IUPAC[(2R)-2-[(3aR,5S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2CN=[N+]=[N-])cc1
InChIInChI=1S/C17H23N3O7S/c1-10-4-6-11(7-5-10)28(22,23)24-9-13(21)14-12(8-19-20-18)15-16(25-14)27-17(2,3)26-15/h4-7,12-16,21H,8-9H2,1-3H3/t12-,13-,14+,15-,16-/m1/s1
InChIKeyADOHRWIMFAATSX-IBEHDNSVSA-N
MW413.45 g/mol
LogP1.86
Rot. Bonds7

About [(2R)-2-[(3aR,5S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate

[(2R)-2-[(3aR,5S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate (PubChem CID 102501624) has the molecular formula C17H23N3O7S and a molecular weight of 413.45 g/mol. Its IUPAC name is [(2R)-2-[(3aR,5S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-[(3aR,5S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
PubChem CID102501624
Molecular FormulaC17H23N3O7S
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Name[(2R)-2-[(3aR,5S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2CN=[N+]=[N-])cc1
InChIInChI=1S/C17H23N3O7S/c1-10-4-6-11(7-5-10)28(22,23)24-9-13(21)14-12(8-19-20-18)15-16(25-14)27-17(2,3)26-15/h4-7,12-16,21H,8-9H2,1-3H3/t12-,13-,14+,15-,16-/m1/s1
InChIKeyADOHRWIMFAATSX-IBEHDNSVSA-N
XLogP1.86
TPSA140.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3aR,5S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-[(3aR,5S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate (CID 102501624) is [(2R)-2-[(3aR,5S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-[(3aR,5S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-[(3aR,5S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2CN=[N+]=[N-])cc1.
What is the InChIKey of [(2R)-2-[(3aR,5S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
The InChIKey is ADOHRWIMFAATSX-IBEHDNSVSA-N. The full InChI is InChI=1S/C17H23N3O7S/c1-10-4-6-11(7-5-10)28(22,23)24-9-13(21)14-12(8-19-20-18)15-16(25-14)27-17(2,3)26-15/h4-7,12-16,21H,8-9H2,1-3H3/t12-,13-,14+,15-,16-/m1/s1.
What are the key properties of [(2R)-2-[(3aR,5S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
[(2R)-2-[(3aR,5S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate has a molecular weight of 413.45 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3aR,5S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102501624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).