[3-acetyloxy-5-[3-acetyloxy-5-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxy-4-methyloxan-2-yl]oxy-4-methyloxan-2-yl] 2,2-dimethylbutanoate;butan-2-ylbenzene;2,2-dimethylbutanoic acid;methyl 2,2-dimethylbutanoate

C54H90O17 — CID 159301108

About [3-acetyloxy-5-[3-acetyloxy-5-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxy-4-methyloxan-2-yl]oxy-4-methyloxan-2-yl] 2,2-dimethylbutanoate;butan-2-ylbenzene;2,2-dimethylbutanoic acid;methyl 2,2-dimethylbutanoate

[3-acetyloxy-5-[3-acetyloxy-5-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxy-4-methyloxan-2-yl]oxy-4-methyloxan-2-yl] 2,2-dimethylbutanoate;butan-2-ylbenzene;2,2-dimethylbutanoic acid;methyl 2,2-dimethylbutanoate (PubChem CID 159301108) has the molecular formula C54H90O17 and a molecular weight of 1011.30 g/mol. Its IUPAC name is [3-acetyloxy-5-[3-acetyloxy-5-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxy-4-methyloxan-2-yl]oxy-4-methyloxan-2-yl] 2,2-dimethylbutanoate;butan-2-ylbenzene;2,2-dimethylbutanoic acid;methyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [3-acetyloxy-5-[3-acetyloxy-5-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxy-4-methyloxan-2-yl]oxy-4-methyloxan-2-yl] 2,2-dimethylbutanoate;butan-2-ylbenzene;2,2-dimethylbutanoic acid;methyl 2,2-dimethylbutanoate
• PubChem CID: 159301108
• Molecular Formula: C54H90O17
• Molecular Weight: 1011.30 g/mol
• Exact Mass: 1010.62
• IUPAC Name: [3-acetyloxy-5-[3-acetyloxy-5-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxy-4-methyloxan-2-yl]oxy-4-methyloxan-2-yl] 2,2-dimethylbutanoate;butan-2-ylbenzene;2,2-dimethylbutanoic acid;methyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC1OCC(OC2OCC(OC3OCC(C)C(C)C3OC(C)=O)C(C)C2OC(C)=O)C(C)C1OC(C)=O.CCC(C)c1ccccc1
• InChI: InChI=1S/C31H50O13.C10H14.C7H14O2.C6H12O2/c1-11-31(9,10)30(35)44-29-26(41-21(8)34)18(5)23(14-38-29)43-28-25(40-20(7)33)17(4)22(13-37-28)42-27-24(39-19(6)32)16(3)15(2)12-36-27;1-3-9(2)10-7-5-4-6-8-10;1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8/h15-18,22-29H,11-14H2,1-10H3;4-9H,3H2,1-2H3;5H2,1-4H3;4H2,1-3H3,(H,7,8)
• InChIKey: LBIQRMWEWPBBTQ-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 214.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.30
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-[3-acetyloxy-5-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxy-4-methyloxan-2-yl]oxy-4-methyloxan-2-yl] 2,2-dimethylbutanoate;butan-2-ylbenzene;2,2-dimethylbutanoic acid;methyl 2,2-dimethylbutanoate?

The IUPAC name of [3-acetyloxy-5-[3-acetyloxy-5-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxy-4-methyloxan-2-yl]oxy-4-methyloxan-2-yl] 2,2-dimethylbutanoate;butan-2-ylbenzene;2,2-dimethylbutanoic acid;methyl 2,2-dimethylbutanoate (CID 159301108) is [3-acetyloxy-5-[3-acetyloxy-5-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxy-4-methyloxan-2-yl]oxy-4-methyloxan-2-yl] 2,2-dimethylbutanoate;butan-2-ylbenzene;2,2-dimethylbutanoic acid;methyl 2,2-dimethylbutanoate.

What is the SMILES notation for [3-acetyloxy-5-[3-acetyloxy-5-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxy-4-methyloxan-2-yl]oxy-4-methyloxan-2-yl] 2,2-dimethylbutanoate;butan-2-ylbenzene;2,2-dimethylbutanoic acid;methyl 2,2-dimethylbutanoate?

The canonical SMILES for [3-acetyloxy-5-[3-acetyloxy-5-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxy-4-methyloxan-2-yl]oxy-4-methyloxan-2-yl] 2,2-dimethylbutanoate;butan-2-ylbenzene;2,2-dimethylbutanoic acid;methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC1OCC(OC2OCC(OC3OCC(C)C(C)C3OC(C)=O)C(C)C2OC(C)=O)C(C)C1OC(C)=O.CCC(C)c1ccccc1.

What is the InChIKey of [3-acetyloxy-5-[3-acetyloxy-5-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxy-4-methyloxan-2-yl]oxy-4-methyloxan-2-yl] 2,2-dimethylbutanoate;butan-2-ylbenzene;2,2-dimethylbutanoic acid;methyl 2,2-dimethylbutanoate?

The InChIKey is LBIQRMWEWPBBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O13.C10H14.C7H14O2.C6H12O2/c1-11-31(9,10)30(35)44-29-26(41-21(8)34)18(5)23(14-38-29)43-28-25(40-20(7)33)17(4)22(13-37-28)42-27-24(39-19(6)32)16(3)15(2)12-36-27;1-3-9(2)10-7-5-4-6-8-10;1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8/h15-18,22-29H,11-14H2,1-10H3;4-9H,3H2,1-2H3;5H2,1-4H3;4H2,1-3H3,(H,7,8).

What are the key properties of [3-acetyloxy-5-[3-acetyloxy-5-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxy-4-methyloxan-2-yl]oxy-4-methyloxan-2-yl] 2,2-dimethylbutanoate;butan-2-ylbenzene;2,2-dimethylbutanoic acid;methyl 2,2-dimethylbutanoate?

[3-acetyloxy-5-[3-acetyloxy-5-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxy-4-methyloxan-2-yl]oxy-4-methyloxan-2-yl] 2,2-dimethylbutanoate;butan-2-ylbenzene;2,2-dimethylbutanoic acid;methyl 2,2-dimethylbutanoate has a molecular weight of 1011.30 g/mol, XLogP of 9.45, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-5-[3-acetyloxy-5-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxy-4-methyloxan-2-yl]oxy-4-methyloxan-2-yl] 2,2-dimethylbutanoate;butan-2-ylbenzene;2,2-dimethylbutanoic acid;methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159301108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).