methyl 5-[(6S,8aR)-7-(methoxymethoxy)-8-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carboxylate

C30H34ClF3N6O9 — CID 168949708

About methyl 5-[(6S,8aR)-7-(methoxymethoxy)-8-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carboxylate

methyl 5-[(6S,8aR)-7-(methoxymethoxy)-8-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carboxylate (PubChem CID 168949708) has the molecular formula C30H34ClF3N6O9 and a molecular weight of 715.08 g/mol. Its IUPAC name is methyl 5-[(6S,8aR)-7-(methoxymethoxy)-8-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(6S,8aR)-7-(methoxymethoxy)-8-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carboxylate
• PubChem CID: 168949708
• Molecular Formula: C30H34ClF3N6O9
• Molecular Weight: 715.08 g/mol
• Exact Mass: 714.20
• IUPAC Name: methyl 5-[(6S,8aR)-7-(methoxymethoxy)-8-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carboxylate
• SMILES: COCOC1C(NNC(=O)OC(C)(C)C)[C@H]2OC(c3ccccc3)OCC2O[C@H]1c1nc(C(=O)OC)nn1-c1cc(Cl)cnc1C(F)(F)F
• InChI: InChI=1S/C30H34ClF3N6O9/c1-29(2,3)49-28(42)38-37-19-20-18(13-45-27(48-20)15-9-7-6-8-10-15)47-22(21(19)46-14-43-4)25-36-24(26(41)44-5)39-40(25)17-11-16(31)12-35-23(17)30(32,33)34/h6-12,18-22,27,37H,13-14H2,1-5H3,(H,38,42)/t18?,19?,20-,21?,22+,27?/m0/s1
• InChIKey: LNKDLEJAZCPKRV-QYVHQMLZSA-N
• XLogP: 4.06
• TPSA: 166.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.08
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6S,8aR)-7-(methoxymethoxy)-8-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carboxylate?

The IUPAC name of methyl 5-[(6S,8aR)-7-(methoxymethoxy)-8-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carboxylate (CID 168949708) is methyl 5-[(6S,8aR)-7-(methoxymethoxy)-8-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carboxylate.

What is the SMILES notation for methyl 5-[(6S,8aR)-7-(methoxymethoxy)-8-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carboxylate?

The canonical SMILES for methyl 5-[(6S,8aR)-7-(methoxymethoxy)-8-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carboxylate is COCOC1C(NNC(=O)OC(C)(C)C)[C@H]2OC(c3ccccc3)OCC2O[C@H]1c1nc(C(=O)OC)nn1-c1cc(Cl)cnc1C(F)(F)F.

What is the InChIKey of methyl 5-[(6S,8aR)-7-(methoxymethoxy)-8-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carboxylate?

The InChIKey is LNKDLEJAZCPKRV-QYVHQMLZSA-N. The full InChI is InChI=1S/C30H34ClF3N6O9/c1-29(2,3)49-28(42)38-37-19-20-18(13-45-27(48-20)15-9-7-6-8-10-15)47-22(21(19)46-14-43-4)25-36-24(26(41)44-5)39-40(25)17-11-16(31)12-35-23(17)30(32,33)34/h6-12,18-22,27,37H,13-14H2,1-5H3,(H,38,42)/t18?,19?,20-,21?,22+,27?/m0/s1.

What are the key properties of methyl 5-[(6S,8aR)-7-(methoxymethoxy)-8-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carboxylate?

methyl 5-[(6S,8aR)-7-(methoxymethoxy)-8-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 715.08 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(6S,8aR)-7-(methoxymethoxy)-8-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 168949708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).