2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;2-(1-adamantyloxy)acetate;2-benzoyloxyacetate;2-hydroxyacetate;1-hydroxycyclohexane-1-carboxylate;2-methoxyacetate;2-methylsulfanylacetate;2-naphthalen-2-yloxyacetate;2-phenoxyacetate;2-(2,2,2-trifluoroacetyl)oxyacetate;2-(trifluoromethoxy)acetate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C102H118F6O49S-14 — CID 157103781

About 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;2-(1-adamantyloxy)acetate;2-benzoyloxyacetate;2-hydroxyacetate;1-hydroxycyclohexane-1-carboxylate;2-methoxyacetate;2-methylsulfanylacetate;2-naphthalen-2-yloxyacetate;2-phenoxyacetate;2-(2,2,2-trifluoroacetyl)oxyacetate;2-(trifluoromethoxy)acetate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;2-(1-adamantyloxy)acetate;2-benzoyloxyacetate;2-hydroxyacetate;1-hydroxycyclohexane-1-carboxylate;2-methoxyacetate;2-methylsulfanylacetate;2-naphthalen-2-yloxyacetate;2-phenoxyacetate;2-(2,2,2-trifluoroacetyl)oxyacetate;2-(trifluoromethoxy)acetate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 157103781) has the molecular formula C102H118F6O49S-14 and a molecular weight of 2274.07 g/mol. Its IUPAC name is 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;2-(1-adamantyloxy)acetate;2-benzoyloxyacetate;2-hydroxyacetate;1-hydroxycyclohexane-1-carboxylate;2-methoxyacetate;2-methylsulfanylacetate;2-naphthalen-2-yloxyacetate;2-phenoxyacetate;2-(2,2,2-trifluoroacetyl)oxyacetate;2-(trifluoromethoxy)acetate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

• Compound Name: 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;2-(1-adamantyloxy)acetate;2-benzoyloxyacetate;2-hydroxyacetate;1-hydroxycyclohexane-1-carboxylate;2-methoxyacetate;2-methylsulfanylacetate;2-naphthalen-2-yloxyacetate;2-phenoxyacetate;2-(2,2,2-trifluoroacetyl)oxyacetate;2-(trifluoromethoxy)acetate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• PubChem CID: 157103781
• Molecular Formula: C102H118F6O49S-14
• Molecular Weight: 2274.07 g/mol
• Exact Mass: 2272.64
• IUPAC Name: 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;2-(1-adamantyloxy)acetate;2-benzoyloxyacetate;2-hydroxyacetate;1-hydroxycyclohexane-1-carboxylate;2-methoxyacetate;2-methylsulfanylacetate;2-naphthalen-2-yloxyacetate;2-phenoxyacetate;2-(2,2,2-trifluoroacetyl)oxyacetate;2-(trifluoromethoxy)acetate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• SMILES: CC(=O)OCC(=O)[O-].CC12CCC(C(=O)OCC(=O)[O-])(OC1=O)C2(C)C.CC12CCC(C(=O)[O-])(OC1=O)C2(C)C.COCC(=O)[O-].CSCC(=O)[O-].O=C([O-])C1(O)CCCCC1.O=C([O-])CO.O=C([O-])COC(=O)C(F)(F)F.O=C([O-])COC(=O)C12CC3CC(CC(C3)C1)C2.O=C([O-])COC(=O)c1ccccc1.O=C([O-])COC(F)(F)F.O=C([O-])COC12CC3CC(CC(C3)C1)C2.O=C([O-])COc1ccc2ccccc2c1.O=C([O-])COc1ccccc1
• InChI: InChI=1S/C13H18O4.C12H16O6.C12H18O3.C12H10O3.C10H14O4.C9H8O4.C8H8O3.C7H12O3.C4H3F3O4.C4H6O4.C3H3F3O3.C3H6O3.C3H6O2S.C2H4O3/c14-11(15)7-17-12(16)13-4-8-1-9(5-13)3-10(2-8)6-13;1-10(2)11(3)4-5-12(10,18-8(11)15)9(16)17-6-7(13)14;13-11(14)7-15-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11;1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13;10-8(11)6-13-9(12)7-4-2-1-3-5-7;9-8(10)6-11-7-4-2-1-3-5-7;8-6(9)7(10)4-2-1-3-5-7;5-4(6,7)3(10)11-1-2(8)9;1-3(5)8-2-4(6)7;4-3(5,6)9-1-2(7)8;2*1-6-2-3(4)5;3-1-2(4)5/h8-10H,1-7H2,(H,14,15);4-6H2,1-3H3,(H,13,14);8-10H,1-7H2,(H,13,14);1-7H,8H2,(H,13,14);4-5H2,1-3H3,(H,11,12);1-5H,6H2,(H,10,11);1-5H,6H2,(H,9,10);10H,1-5H2,(H,8,9);1H2,(H,8,9);2H2,1H3,(H,6,7);1H2,(H,7,8);2*2H2,1H3,(H,4,5);3H,1H2,(H,4,5)/p-14
• InChIKey: AGBIYYSNCDFTDU-UHFFFAOYSA-A
• XLogP: -8.09
• TPSA: 832.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 50
• Rotatable Bonds: 31
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2274.07
LogP ≤ 5	-8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;2-(1-adamantyloxy)acetate;2-benzoyloxyacetate;2-hydroxyacetate;1-hydroxycyclohexane-1-carboxylate;2-methoxyacetate;2-methylsulfanylacetate;2-naphthalen-2-yloxyacetate;2-phenoxyacetate;2-(2,2,2-trifluoroacetyl)oxyacetate;2-(trifluoromethoxy)acetate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The IUPAC name of 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;2-(1-adamantyloxy)acetate;2-benzoyloxyacetate;2-hydroxyacetate;1-hydroxycyclohexane-1-carboxylate;2-methoxyacetate;2-methylsulfanylacetate;2-naphthalen-2-yloxyacetate;2-phenoxyacetate;2-(2,2,2-trifluoroacetyl)oxyacetate;2-(trifluoromethoxy)acetate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 157103781) is 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;2-(1-adamantyloxy)acetate;2-benzoyloxyacetate;2-hydroxyacetate;1-hydroxycyclohexane-1-carboxylate;2-methoxyacetate;2-methylsulfanylacetate;2-naphthalen-2-yloxyacetate;2-phenoxyacetate;2-(2,2,2-trifluoroacetyl)oxyacetate;2-(trifluoromethoxy)acetate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

What is the SMILES notation for 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;2-(1-adamantyloxy)acetate;2-benzoyloxyacetate;2-hydroxyacetate;1-hydroxycyclohexane-1-carboxylate;2-methoxyacetate;2-methylsulfanylacetate;2-naphthalen-2-yloxyacetate;2-phenoxyacetate;2-(2,2,2-trifluoroacetyl)oxyacetate;2-(trifluoromethoxy)acetate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The canonical SMILES for 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;2-(1-adamantyloxy)acetate;2-benzoyloxyacetate;2-hydroxyacetate;1-hydroxycyclohexane-1-carboxylate;2-methoxyacetate;2-methylsulfanylacetate;2-naphthalen-2-yloxyacetate;2-phenoxyacetate;2-(2,2,2-trifluoroacetyl)oxyacetate;2-(trifluoromethoxy)acetate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC(=O)OCC(=O)[O-].CC12CCC(C(=O)OCC(=O)[O-])(OC1=O)C2(C)C.CC12CCC(C(=O)[O-])(OC1=O)C2(C)C.COCC(=O)[O-].CSCC(=O)[O-].O=C([O-])C1(O)CCCCC1.O=C([O-])CO.O=C([O-])COC(=O)C(F)(F)F.O=C([O-])COC(=O)C12CC3CC(CC(C3)C1)C2.O=C([O-])COC(=O)c1ccccc1.O=C([O-])COC(F)(F)F.O=C([O-])COC12CC3CC(CC(C3)C1)C2.O=C([O-])COc1ccc2ccccc2c1.O=C([O-])COc1ccccc1.

What is the InChIKey of 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;2-(1-adamantyloxy)acetate;2-benzoyloxyacetate;2-hydroxyacetate;1-hydroxycyclohexane-1-carboxylate;2-methoxyacetate;2-methylsulfanylacetate;2-naphthalen-2-yloxyacetate;2-phenoxyacetate;2-(2,2,2-trifluoroacetyl)oxyacetate;2-(trifluoromethoxy)acetate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The InChIKey is AGBIYYSNCDFTDU-UHFFFAOYSA-A. The full InChI is InChI=1S/C13H18O4.C12H16O6.C12H18O3.C12H10O3.C10H14O4.C9H8O4.C8H8O3.C7H12O3.C4H3F3O4.C4H6O4.C3H3F3O3.C3H6O3.C3H6O2S.C2H4O3/c14-11(15)7-17-12(16)13-4-8-1-9(5-13)3-10(2-8)6-13;1-10(2)11(3)4-5-12(10,18-8(11)15)9(16)17-6-7(13)14;13-11(14)7-15-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11;1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13;10-8(11)6-13-9(12)7-4-2-1-3-5-7;9-8(10)6-11-7-4-2-1-3-5-7;8-6(9)7(10)4-2-1-3-5-7;5-4(6,7)3(10)11-1-2(8)9;1-3(5)8-2-4(6)7;4-3(5,6)9-1-2(7)8;2*1-6-2-3(4)5;3-1-2(4)5/h8-10H,1-7H2,(H,14,15);4-6H2,1-3H3,(H,13,14);8-10H,1-7H2,(H,13,14);1-7H,8H2,(H,13,14);4-5H2,1-3H3,(H,11,12);1-5H,6H2,(H,10,11);1-5H,6H2,(H,9,10);10H,1-5H2,(H,8,9);1H2,(H,8,9);2H2,1H3,(H,6,7);1H2,(H,7,8);2*2H2,1H3,(H,4,5);3H,1H2,(H,4,5)/p-14.

What are the key properties of 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;2-(1-adamantyloxy)acetate;2-benzoyloxyacetate;2-hydroxyacetate;1-hydroxycyclohexane-1-carboxylate;2-methoxyacetate;2-methylsulfanylacetate;2-naphthalen-2-yloxyacetate;2-phenoxyacetate;2-(2,2,2-trifluoroacetyl)oxyacetate;2-(trifluoromethoxy)acetate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;2-(1-adamantyloxy)acetate;2-benzoyloxyacetate;2-hydroxyacetate;1-hydroxycyclohexane-1-carboxylate;2-methoxyacetate;2-methylsulfanylacetate;2-naphthalen-2-yloxyacetate;2-phenoxyacetate;2-(2,2,2-trifluoroacetyl)oxyacetate;2-(trifluoromethoxy)acetate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 2274.07 g/mol, XLogP of -8.09, 31 rotatable bonds, 2 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;2-(1-adamantyloxy)acetate;2-benzoyloxyacetate;2-hydroxyacetate;1-hydroxycyclohexane-1-carboxylate;2-methoxyacetate;2-methylsulfanylacetate;2-naphthalen-2-yloxyacetate;2-phenoxyacetate;2-(2,2,2-trifluoroacetyl)oxyacetate;2-(trifluoromethoxy)acetate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 157103781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).