methyl (2S)-2-[(8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-[(4-chlorophenyl)methoxy]acetate

C32H29ClF3N3O7 — CID 163870254

About methyl (2S)-2-[(8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-[(4-chlorophenyl)methoxy]acetate

methyl (2S)-2-[(8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-[(4-chlorophenyl)methoxy]acetate (PubChem CID 163870254) has the molecular formula C32H29ClF3N3O7 and a molecular weight of 660.05 g/mol. Its IUPAC name is methyl (2S)-2-[(8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-[(4-chlorophenyl)methoxy]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-[(4-chlorophenyl)methoxy]acetate
• PubChem CID: 163870254
• Molecular Formula: C32H29ClF3N3O7
• Molecular Weight: 660.05 g/mol
• Exact Mass: 659.16
• IUPAC Name: methyl (2S)-2-[(8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-[(4-chlorophenyl)methoxy]acetate
• SMILES: COC(=O)[C@@H](OCc1ccc(Cl)cc1)C1OC2COC(c3ccccc3)O[C@@H]2C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1OC
• InChI: InChI=1S/C32H29ClF3N3O7/c1-41-28-26(39-14-23(37-38-39)19-12-21(34)25(36)22(35)13-19)27-24(16-44-32(46-27)18-6-4-3-5-7-18)45-29(28)30(31(40)42-2)43-15-17-8-10-20(33)11-9-17/h3-14,24,26-30,32H,15-16H2,1-2H3/t24?,26?,27-,28?,29?,30-,32?/m0/s1
• InChIKey: PKEIBNGHUWXLTQ-JFYDXHFXSA-N
• XLogP: 5.21
• TPSA: 103.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.05
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-[(4-chlorophenyl)methoxy]acetate?

The IUPAC name of methyl (2S)-2-[(8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-[(4-chlorophenyl)methoxy]acetate (CID 163870254) is methyl (2S)-2-[(8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-[(4-chlorophenyl)methoxy]acetate.

What is the SMILES notation for methyl (2S)-2-[(8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-[(4-chlorophenyl)methoxy]acetate?

The canonical SMILES for methyl (2S)-2-[(8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-[(4-chlorophenyl)methoxy]acetate is COC(=O)[C@@H](OCc1ccc(Cl)cc1)C1OC2COC(c3ccccc3)O[C@@H]2C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1OC.

What is the InChIKey of methyl (2S)-2-[(8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-[(4-chlorophenyl)methoxy]acetate?

The InChIKey is PKEIBNGHUWXLTQ-JFYDXHFXSA-N. The full InChI is InChI=1S/C32H29ClF3N3O7/c1-41-28-26(39-14-23(37-38-39)19-12-21(34)25(36)22(35)13-19)27-24(16-44-32(46-27)18-6-4-3-5-7-18)45-29(28)30(31(40)42-2)43-15-17-8-10-20(33)11-9-17/h3-14,24,26-30,32H,15-16H2,1-2H3/t24?,26?,27-,28?,29?,30-,32?/m0/s1.

What are the key properties of methyl (2S)-2-[(8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-[(4-chlorophenyl)methoxy]acetate?

methyl (2S)-2-[(8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-[(4-chlorophenyl)methoxy]acetate has a molecular weight of 660.05 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-[(4-chlorophenyl)methoxy]acetate is sourced from PubChem (CID 163870254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).