(4aR,6S,8R)-7-azido-6-(2,4-dimethylphenyl)sulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C21H22FN3O3S — CID 167266536

IUPAC(4aR,6S,8R)-7-azido-6-(2,4-dimethylphenyl)sulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCc1ccc(S[C@@H]2O[C@@H]3COC(c4ccccc4)OC3[C@H](F)C2N=[N+]=[N-])c(C)c1
InChIInChI=1S/C21H22FN3O3S/c1-12-8-9-16(13(2)10-12)29-21-18(24-25-23)17(22)19-15(27-21)11-26-20(28-19)14-6-4-3-5-7-14/h3-10,15,17-21H,11H2,1-2H3/t15-,17-,18?,19?,20?,21+/m1/s1
InChIKeyRINQPGSCAREQEE-MSIKWNGDSA-N
MW415.49 g/mol
LogP5.25
Rot. Bonds4

About (4aR,6S,8R)-7-azido-6-(2,4-dimethylphenyl)sulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(4aR,6S,8R)-7-azido-6-(2,4-dimethylphenyl)sulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 167266536) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is (4aR,6S,8R)-7-azido-6-(2,4-dimethylphenyl)sulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aR,6S,8R)-7-azido-6-(2,4-dimethylphenyl)sulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID167266536
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name(4aR,6S,8R)-7-azido-6-(2,4-dimethylphenyl)sulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCc1ccc(S[C@@H]2O[C@@H]3COC(c4ccccc4)OC3[C@H](F)C2N=[N+]=[N-])c(C)c1
InChIInChI=1S/C21H22FN3O3S/c1-12-8-9-16(13(2)10-12)29-21-18(24-25-23)17(22)19-15(27-21)11-26-20(28-19)14-6-4-3-5-7-14/h3-10,15,17-21H,11H2,1-2H3/t15-,17-,18?,19?,20?,21+/m1/s1
InChIKeyRINQPGSCAREQEE-MSIKWNGDSA-N
XLogP5.25
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4aR,6S,8R)-7-azido-6-(2,4-dimethylphenyl)sulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (4aR,6S,8R)-7-azido-6-(2,4-dimethylphenyl)sulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 167266536) is (4aR,6S,8R)-7-azido-6-(2,4-dimethylphenyl)sulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aR,6S,8R)-7-azido-6-(2,4-dimethylphenyl)sulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (4aR,6S,8R)-7-azido-6-(2,4-dimethylphenyl)sulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is Cc1ccc(S[C@@H]2O[C@@H]3COC(c4ccccc4)OC3[C@H](F)C2N=[N+]=[N-])c(C)c1.
What is the InChIKey of (4aR,6S,8R)-7-azido-6-(2,4-dimethylphenyl)sulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is RINQPGSCAREQEE-MSIKWNGDSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-12-8-9-16(13(2)10-12)29-21-18(24-25-23)17(22)19-15(27-21)11-26-20(28-19)14-6-4-3-5-7-14/h3-10,15,17-21H,11H2,1-2H3/t15-,17-,18?,19?,20?,21+/m1/s1.
What are the key properties of (4aR,6S,8R)-7-azido-6-(2,4-dimethylphenyl)sulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(4aR,6S,8R)-7-azido-6-(2,4-dimethylphenyl)sulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 415.49 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8R)-7-azido-6-(2,4-dimethylphenyl)sulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 167266536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).