N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide

C22H22Cl3NO5S — CID 139261185

IUPACN-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide
SMILESCc1ccc(S[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](O)[C@H]2NC(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C22H22Cl3NO5S/c1-12-7-9-14(10-8-12)32-20-16(26-21(28)22(23,24)25)17(27)18-15(30-20)11-29-19(31-18)13-5-3-2-4-6-13/h2-10,15-20,27H,11H2,1H3,(H,26,28)/t15-,16-,17-,18-,19-,20+/m1/s1
InChIKeyZHIZMHJASXHXPP-PJBUMPDVSA-N
MW518.85 g/mol
LogP4.14
Rot. Bonds4

About N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide

N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide (PubChem CID 139261185) has the molecular formula C22H22Cl3NO5S and a molecular weight of 518.85 g/mol. Its IUPAC name is N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide
PubChem CID139261185
Molecular FormulaC22H22Cl3NO5S
Molecular Weight518.85 g/mol
Exact Mass517.03
IUPAC NameN-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide
SMILESCc1ccc(S[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](O)[C@H]2NC(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C22H22Cl3NO5S/c1-12-7-9-14(10-8-12)32-20-16(26-21(28)22(23,24)25)17(27)18-15(30-20)11-29-19(31-18)13-5-3-2-4-6-13/h2-10,15-20,27H,11H2,1H3,(H,26,28)/t15-,16-,17-,18-,19-,20+/m1/s1
InChIKeyZHIZMHJASXHXPP-PJBUMPDVSA-N
XLogP4.14
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.85
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide (CID 139261185) is N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide is Cc1ccc(S[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](O)[C@H]2NC(=O)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide?
The InChIKey is ZHIZMHJASXHXPP-PJBUMPDVSA-N. The full InChI is InChI=1S/C22H22Cl3NO5S/c1-12-7-9-14(10-8-12)32-20-16(26-21(28)22(23,24)25)17(27)18-15(30-20)11-29-19(31-18)13-5-3-2-4-6-13/h2-10,15-20,27H,11H2,1H3,(H,26,28)/t15-,16-,17-,18-,19-,20+/m1/s1.
What are the key properties of N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide?
N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide has a molecular weight of 518.85 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 139261185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).