[(3aR,6R,6aR)-4-[5-[3-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(4-methoxyphenyl)triazol-4-yl]-4-(4-methoxyphenyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C34H40N6O10 — CID 102500817

About [(3aR,6R,6aR)-4-[5-[3-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(4-methoxyphenyl)triazol-4-yl]-4-(4-methoxyphenyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

[(3aR,6R,6aR)-4-[5-[3-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(4-methoxyphenyl)triazol-4-yl]-4-(4-methoxyphenyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 102500817) has the molecular formula C34H40N6O10 and a molecular weight of 692.73 g/mol. Its IUPAC name is [(3aR,6R,6aR)-4-[5-[3-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(4-methoxyphenyl)triazol-4-yl]-4-(4-methoxyphenyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

• Compound Name: [(3aR,6R,6aR)-4-[5-[3-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(4-methoxyphenyl)triazol-4-yl]-4-(4-methoxyphenyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
• PubChem CID: 102500817
• Molecular Formula: C34H40N6O10
• Molecular Weight: 692.73 g/mol
• Exact Mass: 692.28
• IUPAC Name: [(3aR,6R,6aR)-4-[5-[3-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(4-methoxyphenyl)triazol-4-yl]-4-(4-methoxyphenyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
• SMILES: COc1ccc(-c2nnn(C3O[C@H](CO)[C@H]4OC(C)(C)O[C@@H]34)c2-c2c(-c3ccc(OC)cc3)nnn2C2O[C@H](CO)[C@H]3OC(C)(C)O[C@@H]23)cc1
• InChI: InChI=1S/C34H40N6O10/c1-33(2)47-27-21(15-41)45-31(29(27)49-33)39-25(23(35-37-39)17-7-11-19(43-5)12-8-17)26-24(18-9-13-20(44-6)14-10-18)36-38-40(26)32-30-28(22(16-42)46-32)48-34(3,4)50-30/h7-14,21-22,27-32,41-42H,15-16H2,1-6H3/t21-,22-,27-,28-,29-,30-,31?,32?/m1/s1
• InChIKey: OLTCUEGKOPUJKM-POFVUOKMSA-N
• XLogP: 2.71
• TPSA: 175.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.73
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aR)-4-[5-[3-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(4-methoxyphenyl)triazol-4-yl]-4-(4-methoxyphenyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

The IUPAC name of [(3aR,6R,6aR)-4-[5-[3-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(4-methoxyphenyl)triazol-4-yl]-4-(4-methoxyphenyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 102500817) is [(3aR,6R,6aR)-4-[5-[3-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(4-methoxyphenyl)triazol-4-yl]-4-(4-methoxyphenyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

What is the SMILES notation for [(3aR,6R,6aR)-4-[5-[3-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(4-methoxyphenyl)triazol-4-yl]-4-(4-methoxyphenyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

The canonical SMILES for [(3aR,6R,6aR)-4-[5-[3-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(4-methoxyphenyl)triazol-4-yl]-4-(4-methoxyphenyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is COc1ccc(-c2nnn(C3O[C@H](CO)[C@H]4OC(C)(C)O[C@@H]34)c2-c2c(-c3ccc(OC)cc3)nnn2C2O[C@H](CO)[C@H]3OC(C)(C)O[C@@H]23)cc1.

What is the InChIKey of [(3aR,6R,6aR)-4-[5-[3-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(4-methoxyphenyl)triazol-4-yl]-4-(4-methoxyphenyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

The InChIKey is OLTCUEGKOPUJKM-POFVUOKMSA-N. The full InChI is InChI=1S/C34H40N6O10/c1-33(2)47-27-21(15-41)45-31(29(27)49-33)39-25(23(35-37-39)17-7-11-19(43-5)12-8-17)26-24(18-9-13-20(44-6)14-10-18)36-38-40(26)32-30-28(22(16-42)46-32)48-34(3,4)50-30/h7-14,21-22,27-32,41-42H,15-16H2,1-6H3/t21-,22-,27-,28-,29-,30-,31?,32?/m1/s1.

What are the key properties of [(3aR,6R,6aR)-4-[5-[3-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(4-methoxyphenyl)triazol-4-yl]-4-(4-methoxyphenyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

[(3aR,6R,6aR)-4-[5-[3-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(4-methoxyphenyl)triazol-4-yl]-4-(4-methoxyphenyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 692.73 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,6R,6aR)-4-[5-[3-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(4-methoxyphenyl)triazol-4-yl]-4-(4-methoxyphenyl)triazol-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 102500817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).