[(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-[[3-[[(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-methyl-3-oxo-2-(propanoyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate

C38H58O20 — CID 158205714

About [(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-[[3-[[(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-methyl-3-oxo-2-(propanoyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate

[(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-[[3-[[(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-methyl-3-oxo-2-(propanoyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate (PubChem CID 158205714) has the molecular formula C38H58O20 and a molecular weight of 834.86 g/mol. Its IUPAC name is [(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-[[3-[[(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-methyl-3-oxo-2-(propanoyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate.

Molecular Properties

• Compound Name: [(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-[[3-[[(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-methyl-3-oxo-2-(propanoyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate
• PubChem CID: 158205714
• Molecular Formula: C38H58O20
• Molecular Weight: 834.86 g/mol
• Exact Mass: 834.35
• IUPAC Name: [(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-[[3-[[(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-methyl-3-oxo-2-(propanoyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate
• SMILES: CCC(=O)OCC(C)(COC(=O)OCC(C)(CO)C(=O)OC1O[C@H](C2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12)C(=O)OC1O[C@H](C2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12
• InChI: InChI=1S/C38H58O20/c1-12-21(40)44-17-38(11,31(42)52-29-27-25(56-36(8,9)58-27)23(50-29)20-14-48-34(4,5)54-20)18-46-32(43)45-16-37(10,15-39)30(41)51-28-26-24(55-35(6,7)57-26)22(49-28)19-13-47-33(2,3)53-19/h19-20,22-29,39H,12-18H2,1-11H3/t19?,20?,22-,23-,24+,25+,26+,27+,28?,29?,37?,38?/m1/s1
• InChIKey: KWTIMXXYVYQBAT-IAQBCYCVSA-N
• XLogP: 1.98
• TPSA: 226.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.86
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-[[3-[[(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-methyl-3-oxo-2-(propanoyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate?

The IUPAC name of [(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-[[3-[[(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-methyl-3-oxo-2-(propanoyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate (CID 158205714) is [(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-[[3-[[(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-methyl-3-oxo-2-(propanoyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate.

What is the SMILES notation for [(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-[[3-[[(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-methyl-3-oxo-2-(propanoyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate?

The canonical SMILES for [(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-[[3-[[(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-methyl-3-oxo-2-(propanoyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate is CCC(=O)OCC(C)(COC(=O)OCC(C)(CO)C(=O)OC1O[C@H](C2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12)C(=O)OC1O[C@H](C2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12.

What is the InChIKey of [(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-[[3-[[(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-methyl-3-oxo-2-(propanoyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate?

The InChIKey is KWTIMXXYVYQBAT-IAQBCYCVSA-N. The full InChI is InChI=1S/C38H58O20/c1-12-21(40)44-17-38(11,31(42)52-29-27-25(56-36(8,9)58-27)23(50-29)20-14-48-34(4,5)54-20)18-46-32(43)45-16-37(10,15-39)30(41)51-28-26-24(55-35(6,7)57-26)22(49-28)19-13-47-33(2,3)53-19/h19-20,22-29,39H,12-18H2,1-11H3/t19?,20?,22-,23-,24+,25+,26+,27+,28?,29?,37?,38?/m1/s1.

What are the key properties of [(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-[[3-[[(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-methyl-3-oxo-2-(propanoyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate?

[(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-[[3-[[(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-methyl-3-oxo-2-(propanoyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate has a molecular weight of 834.86 g/mol, XLogP of 1.98, 14 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-[[3-[[(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-methyl-3-oxo-2-(propanoyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 158205714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).