[3-(acetyloxymethyl)-1-adamantyl] 2-ethoxyacetate;bis(ethyl 2-acetyloxyacetate);ethyl 3-acetyloxy-2,2-dimethylpropanoate;ethyl 2-[[3-(acetyloxymethyl)-1-adamantyl]oxy]acetate;ethyl 3-acetyloxy-2-methylpropanoate

C63H102O26 — CID 160794772

IUPAC[3-(acetyloxymethyl)-1-adamantyl] 2-ethoxyacetate;bis(ethyl 2-acetyloxyacetate);ethyl 3-acetyloxy-2,2-dimethylpropanoate;ethyl 2-[[3-(acetyloxymethyl)-1-adamantyl]oxy]acetate;ethyl 3-acetyloxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)COC(C)=O.CCOC(=O)C(C)COC(C)=O.CCOC(=O)COC(C)=O.CCOC(=O)COC(C)=O.CCOC(=O)COC12CC3CC(CC(COC(C)=O)(C3)C1)C2.CCOCC(=O)OC12CC3CC(CC(COC(C)=O)(C3)C1)C2
InChIInChI=1S/2C17H26O5.C9H16O4.C8H14O4.2C6H10O4/c1-3-20-15(19)9-22-17-7-13-4-14(8-17)6-16(5-13,10-17)11-21-12(2)18;1-3-20-9-15(19)22-17-7-13-4-14(8-17)6-16(5-13,10-17)11-21-12(2)18;1-5-12-8(11)9(3,4)6-13-7(2)10;1-4-11-8(10)6(2)5-12-7(3)9;2*1-3-9-6(8)4-10-5(2)7/h2*13-14H,3-11H2,1-2H3;5-6H2,1-4H3;6H,4-5H2,1-3H3;2*3-4H2,1-2H3
InChIKeySCHJMHJINDUKJN-UHFFFAOYSA-N
MW1275.48 g/mol
LogP7.05
Rot. Bonds26

About [3-(acetyloxymethyl)-1-adamantyl] 2-ethoxyacetate;bis(ethyl 2-acetyloxyacetate);ethyl 3-acetyloxy-2,2-dimethylpropanoate;ethyl 2-[[3-(acetyloxymethyl)-1-adamantyl]oxy]acetate;ethyl 3-acetyloxy-2-methylpropanoate

[3-(acetyloxymethyl)-1-adamantyl] 2-ethoxyacetate;bis(ethyl 2-acetyloxyacetate);ethyl 3-acetyloxy-2,2-dimethylpropanoate;ethyl 2-[[3-(acetyloxymethyl)-1-adamantyl]oxy]acetate;ethyl 3-acetyloxy-2-methylpropanoate (PubChem CID 160794772) has the molecular formula C63H102O26 and a molecular weight of 1275.48 g/mol. Its IUPAC name is [3-(acetyloxymethyl)-1-adamantyl] 2-ethoxyacetate;bis(ethyl 2-acetyloxyacetate);ethyl 3-acetyloxy-2,2-dimethylpropanoate;ethyl 2-[[3-(acetyloxymethyl)-1-adamantyl]oxy]acetate;ethyl 3-acetyloxy-2-methylpropanoate.

Molecular Properties

Compound Name[3-(acetyloxymethyl)-1-adamantyl] 2-ethoxyacetate;bis(ethyl 2-acetyloxyacetate);ethyl 3-acetyloxy-2,2-dimethylpropanoate;ethyl 2-[[3-(acetyloxymethyl)-1-adamantyl]oxy]acetate;ethyl 3-acetyloxy-2-methylpropanoate
PubChem CID160794772
Molecular FormulaC63H102O26
Molecular Weight1275.48 g/mol
Exact Mass1274.67
IUPAC Name[3-(acetyloxymethyl)-1-adamantyl] 2-ethoxyacetate;bis(ethyl 2-acetyloxyacetate);ethyl 3-acetyloxy-2,2-dimethylpropanoate;ethyl 2-[[3-(acetyloxymethyl)-1-adamantyl]oxy]acetate;ethyl 3-acetyloxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)COC(C)=O.CCOC(=O)C(C)COC(C)=O.CCOC(=O)COC(C)=O.CCOC(=O)COC(C)=O.CCOC(=O)COC12CC3CC(CC(COC(C)=O)(C3)C1)C2.CCOCC(=O)OC12CC3CC(CC(COC(C)=O)(C3)C1)C2
InChIInChI=1S/2C17H26O5.C9H16O4.C8H14O4.2C6H10O4/c1-3-20-15(19)9-22-17-7-13-4-14(8-17)6-16(5-13,10-17)11-21-12(2)18;1-3-20-9-15(19)22-17-7-13-4-14(8-17)6-16(5-13,10-17)11-21-12(2)18;1-5-12-8(11)9(3,4)6-13-7(2)10;1-4-11-8(10)6(2)5-12-7(3)9;2*1-3-9-6(8)4-10-5(2)7/h2*13-14H,3-11H2,1-2H3;5-6H2,1-4H3;6H,4-5H2,1-3H3;2*3-4H2,1-2H3
InChIKeySCHJMHJINDUKJN-UHFFFAOYSA-N
XLogP7.05
TPSA334.06 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds26
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.48
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethyl)-1-adamantyl] 2-ethoxyacetate;bis(ethyl 2-acetyloxyacetate);ethyl 3-acetyloxy-2,2-dimethylpropanoate;ethyl 2-[[3-(acetyloxymethyl)-1-adamantyl]oxy]acetate;ethyl 3-acetyloxy-2-methylpropanoate?
The IUPAC name of [3-(acetyloxymethyl)-1-adamantyl] 2-ethoxyacetate;bis(ethyl 2-acetyloxyacetate);ethyl 3-acetyloxy-2,2-dimethylpropanoate;ethyl 2-[[3-(acetyloxymethyl)-1-adamantyl]oxy]acetate;ethyl 3-acetyloxy-2-methylpropanoate (CID 160794772) is [3-(acetyloxymethyl)-1-adamantyl] 2-ethoxyacetate;bis(ethyl 2-acetyloxyacetate);ethyl 3-acetyloxy-2,2-dimethylpropanoate;ethyl 2-[[3-(acetyloxymethyl)-1-adamantyl]oxy]acetate;ethyl 3-acetyloxy-2-methylpropanoate.
What is the SMILES notation for [3-(acetyloxymethyl)-1-adamantyl] 2-ethoxyacetate;bis(ethyl 2-acetyloxyacetate);ethyl 3-acetyloxy-2,2-dimethylpropanoate;ethyl 2-[[3-(acetyloxymethyl)-1-adamantyl]oxy]acetate;ethyl 3-acetyloxy-2-methylpropanoate?
The canonical SMILES for [3-(acetyloxymethyl)-1-adamantyl] 2-ethoxyacetate;bis(ethyl 2-acetyloxyacetate);ethyl 3-acetyloxy-2,2-dimethylpropanoate;ethyl 2-[[3-(acetyloxymethyl)-1-adamantyl]oxy]acetate;ethyl 3-acetyloxy-2-methylpropanoate is CCOC(=O)C(C)(C)COC(C)=O.CCOC(=O)C(C)COC(C)=O.CCOC(=O)COC(C)=O.CCOC(=O)COC(C)=O.CCOC(=O)COC12CC3CC(CC(COC(C)=O)(C3)C1)C2.CCOCC(=O)OC12CC3CC(CC(COC(C)=O)(C3)C1)C2.
What is the InChIKey of [3-(acetyloxymethyl)-1-adamantyl] 2-ethoxyacetate;bis(ethyl 2-acetyloxyacetate);ethyl 3-acetyloxy-2,2-dimethylpropanoate;ethyl 2-[[3-(acetyloxymethyl)-1-adamantyl]oxy]acetate;ethyl 3-acetyloxy-2-methylpropanoate?
The InChIKey is SCHJMHJINDUKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H26O5.C9H16O4.C8H14O4.2C6H10O4/c1-3-20-15(19)9-22-17-7-13-4-14(8-17)6-16(5-13,10-17)11-21-12(2)18;1-3-20-9-15(19)22-17-7-13-4-14(8-17)6-16(5-13,10-17)11-21-12(2)18;1-5-12-8(11)9(3,4)6-13-7(2)10;1-4-11-8(10)6(2)5-12-7(3)9;2*1-3-9-6(8)4-10-5(2)7/h2*13-14H,3-11H2,1-2H3;5-6H2,1-4H3;6H,4-5H2,1-3H3;2*3-4H2,1-2H3.
What are the key properties of [3-(acetyloxymethyl)-1-adamantyl] 2-ethoxyacetate;bis(ethyl 2-acetyloxyacetate);ethyl 3-acetyloxy-2,2-dimethylpropanoate;ethyl 2-[[3-(acetyloxymethyl)-1-adamantyl]oxy]acetate;ethyl 3-acetyloxy-2-methylpropanoate?
[3-(acetyloxymethyl)-1-adamantyl] 2-ethoxyacetate;bis(ethyl 2-acetyloxyacetate);ethyl 3-acetyloxy-2,2-dimethylpropanoate;ethyl 2-[[3-(acetyloxymethyl)-1-adamantyl]oxy]acetate;ethyl 3-acetyloxy-2-methylpropanoate has a molecular weight of 1275.48 g/mol, XLogP of 7.05, 26 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)-1-adamantyl] 2-ethoxyacetate;bis(ethyl 2-acetyloxyacetate);ethyl 3-acetyloxy-2,2-dimethylpropanoate;ethyl 2-[[3-(acetyloxymethyl)-1-adamantyl]oxy]acetate;ethyl 3-acetyloxy-2-methylpropanoate is sourced from PubChem (CID 160794772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).