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

C20H20FN3O3S — CID 166506801

IUPAC(4aR,6S,7R,8R)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-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)[C@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C20H20FN3O3S/c1-12-7-9-14(10-8-12)28-20-17(23-24-22)16(21)18-15(26-20)11-25-19(27-18)13-5-3-2-4-6-13/h2-10,15-20H,11H2,1H3/t15-,16-,17-,18?,19?,20+/m1/s1
InChIKeyFIBVQHHXGNGQML-CFKLMFSRSA-N
MW401.46 g/mol
LogP4.94
Rot. Bonds4

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

(4aR,6S,7R,8R)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 166506801) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is (4aR,6S,7R,8R)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aR,6S,7R,8R)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID166506801
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name(4aR,6S,7R,8R)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-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)[C@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C20H20FN3O3S/c1-12-7-9-14(10-8-12)28-20-17(23-24-22)16(21)18-15(26-20)11-25-19(27-18)13-5-3-2-4-6-13/h2-10,15-20H,11H2,1H3/t15-,16-,17-,18?,19?,20+/m1/s1
InChIKeyFIBVQHHXGNGQML-CFKLMFSRSA-N
XLogP4.94
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.94
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,7R,8R)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (4aR,6S,7R,8R)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 166506801) is (4aR,6S,7R,8R)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aR,6S,7R,8R)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (4aR,6S,7R,8R)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-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)[C@H]2N=[N+]=[N-])cc1.
What is the InChIKey of (4aR,6S,7R,8R)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is FIBVQHHXGNGQML-CFKLMFSRSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-12-7-9-14(10-8-12)28-20-17(23-24-22)16(21)18-15(26-20)11-25-19(27-18)13-5-3-2-4-6-13/h2-10,15-20H,11H2,1H3/t15-,16-,17-,18?,19?,20+/m1/s1.
What are the key properties of (4aR,6S,7R,8R)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(4aR,6S,7R,8R)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 401.46 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8R)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 166506801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).