(4R,5S,6R)-5-azido-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-phenyl-1,3-dioxane

C20H23N3O3S — CID 11463286

IUPAC(4R,5S,6R)-5-azido-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-phenyl-1,3-dioxane
SMILESCc1ccc([S@@](=O)C[C@@H]2OC(C)(C)O[C@H](c3ccccc3)[C@@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C20H23N3O3S/c1-14-9-11-16(12-10-14)27(24)13-17-18(22-23-21)19(26-20(2,3)25-17)15-7-5-4-6-8-15/h4-12,17-19H,13H2,1-3H3/t17-,18+,19+,27-/m0/s1
InChIKeyLZTMBCBVSGNOGR-CBAWNUHDSA-N
MW385.49 g/mol
LogP4.67
Rot. Bonds5

About (4R,5S,6R)-5-azido-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-phenyl-1,3-dioxane

(4R,5S,6R)-5-azido-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-phenyl-1,3-dioxane (PubChem CID 11463286) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is (4R,5S,6R)-5-azido-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-phenyl-1,3-dioxane.

Molecular Properties

Compound Name(4R,5S,6R)-5-azido-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-phenyl-1,3-dioxane
PubChem CID11463286
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name(4R,5S,6R)-5-azido-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-phenyl-1,3-dioxane
SMILESCc1ccc([S@@](=O)C[C@@H]2OC(C)(C)O[C@H](c3ccccc3)[C@@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C20H23N3O3S/c1-14-9-11-16(12-10-14)27(24)13-17-18(22-23-21)19(26-20(2,3)25-17)15-7-5-4-6-8-15/h4-12,17-19H,13H2,1-3H3/t17-,18+,19+,27-/m0/s1
InChIKeyLZTMBCBVSGNOGR-CBAWNUHDSA-N
XLogP4.67
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-5-azido-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-phenyl-1,3-dioxane?
The IUPAC name of (4R,5S,6R)-5-azido-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-phenyl-1,3-dioxane (CID 11463286) is (4R,5S,6R)-5-azido-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-phenyl-1,3-dioxane.
What is the SMILES notation for (4R,5S,6R)-5-azido-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-phenyl-1,3-dioxane?
The canonical SMILES for (4R,5S,6R)-5-azido-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-phenyl-1,3-dioxane is Cc1ccc([S@@](=O)C[C@@H]2OC(C)(C)O[C@H](c3ccccc3)[C@@H]2N=[N+]=[N-])cc1.
What is the InChIKey of (4R,5S,6R)-5-azido-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-phenyl-1,3-dioxane?
The InChIKey is LZTMBCBVSGNOGR-CBAWNUHDSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-14-9-11-16(12-10-14)27(24)13-17-18(22-23-21)19(26-20(2,3)25-17)15-7-5-4-6-8-15/h4-12,17-19H,13H2,1-3H3/t17-,18+,19+,27-/m0/s1.
What are the key properties of (4R,5S,6R)-5-azido-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-phenyl-1,3-dioxane?
(4R,5S,6R)-5-azido-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-phenyl-1,3-dioxane has a molecular weight of 385.49 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-5-azido-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-phenyl-1,3-dioxane is sourced from PubChem (CID 11463286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).