[6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethyl ditert-butyl phosphate

C35H39BrF3N4O8PS — CID 166881701

About [6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethyl ditert-butyl phosphate

[6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethyl ditert-butyl phosphate (PubChem CID 166881701) has the molecular formula C35H39BrF3N4O8PS and a molecular weight of 843.66 g/mol. Its IUPAC name is [6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethyl ditert-butyl phosphate.

Molecular Properties

• Compound Name: [6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethyl ditert-butyl phosphate
• PubChem CID: 166881701
• Molecular Formula: C35H39BrF3N4O8PS
• Molecular Weight: 843.66 g/mol
• Exact Mass: 842.14
• IUPAC Name: [6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethyl ditert-butyl phosphate
• SMILES: CC(C)(C)OP(=O)(OCOC1C(Sc2cncc(Br)c2)OC2COC(c3ccccc3)OC2C1n1cc(-c2cc(F)c(F)c(F)c2)nn1)OC(C)(C)C
• InChI: InChI=1S/C35H39BrF3N4O8PS/c1-34(2,3)50-52(44,51-35(4,5)6)47-19-46-31-29(43-17-26(41-42-43)21-12-24(37)28(39)25(38)13-21)30-27(18-45-32(49-30)20-10-8-7-9-11-20)48-33(31)53-23-14-22(36)15-40-16-23/h7-17,27,29-33H,18-19H2,1-6H3
• InChIKey: MCZOSIJMVBJHAS-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 125.28 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.66
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethyl ditert-butyl phosphate?

The IUPAC name of [6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethyl ditert-butyl phosphate (CID 166881701) is [6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethyl ditert-butyl phosphate.

What is the SMILES notation for [6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethyl ditert-butyl phosphate?

The canonical SMILES for [6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethyl ditert-butyl phosphate is CC(C)(C)OP(=O)(OCOC1C(Sc2cncc(Br)c2)OC2COC(c3ccccc3)OC2C1n1cc(-c2cc(F)c(F)c(F)c2)nn1)OC(C)(C)C.

What is the InChIKey of [6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethyl ditert-butyl phosphate?

The InChIKey is MCZOSIJMVBJHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39BrF3N4O8PS/c1-34(2,3)50-52(44,51-35(4,5)6)47-19-46-31-29(43-17-26(41-42-43)21-12-24(37)28(39)25(38)13-21)30-27(18-45-32(49-30)20-10-8-7-9-11-20)48-33(31)53-23-14-22(36)15-40-16-23/h7-17,27,29-33H,18-19H2,1-6H3.

What are the key properties of [6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethyl ditert-butyl phosphate?

[6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethyl ditert-butyl phosphate has a molecular weight of 843.66 g/mol, XLogP of 8.79, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethyl ditert-butyl phosphate is sourced from PubChem (CID 166881701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).