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

C15H19N3O6S — CID 54430410

IUPAC[(5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC3OC(C)(C)O[C@@H]3[C@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C15H19N3O6S/c1-9-4-6-10(7-5-9)25(19,20)21-8-11-12(17-18-16)13-14(22-11)24-15(2,3)23-13/h4-7,11-14H,8H2,1-3H3/t11-,12+,13-,14?/m1/s1
InChIKeyWHBQDLAHHOQLFF-RBKKPWLPSA-N
MW369.40 g/mol
LogP2.26
Rot. Bonds5

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

[(5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 54430410) has the molecular formula C15H19N3O6S and a molecular weight of 369.40 g/mol. Its IUPAC name is [(5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
PubChem CID54430410
Molecular FormulaC15H19N3O6S
Molecular Weight369.40 g/mol
Exact Mass369.10
IUPAC Name[(5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC3OC(C)(C)O[C@@H]3[C@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C15H19N3O6S/c1-9-4-6-10(7-5-9)25(19,20)21-8-11-12(17-18-16)13-14(22-11)24-15(2,3)23-13/h4-7,11-14H,8H2,1-3H3/t11-,12+,13-,14?/m1/s1
InChIKeyWHBQDLAHHOQLFF-RBKKPWLPSA-N
XLogP2.26
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate (CID 54430410) is [(5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2OC3OC(C)(C)O[C@@H]3[C@H]2N=[N+]=[N-])cc1.
What is the InChIKey of [(5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is WHBQDLAHHOQLFF-RBKKPWLPSA-N. The full InChI is InChI=1S/C15H19N3O6S/c1-9-4-6-10(7-5-9)25(19,20)21-8-11-12(17-18-16)13-14(22-11)24-15(2,3)23-13/h4-7,11-14H,8H2,1-3H3/t11-,12+,13-,14?/m1/s1.
What are the key properties of [(5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
[(5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 369.40 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 54430410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).