2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;3-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid;5-oxo-2-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;5-oxo-3-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid

C58H60O32 — CID 162223614

About 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;3-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid;5-oxo-2-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;5-oxo-3-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid

2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;3-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid;5-oxo-2-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;5-oxo-3-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid (PubChem CID 162223614) has the molecular formula C58H60O32 and a molecular weight of 1269.09 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;3-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid;5-oxo-2-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;5-oxo-3-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;3-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid;5-oxo-2-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;5-oxo-3-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid
• PubChem CID: 162223614
• Molecular Formula: C58H60O32
• Molecular Weight: 1269.09 g/mol
• Exact Mass: 1268.31
• IUPAC Name: 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;3-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid;5-oxo-2-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;5-oxo-3-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid
• SMILES: C=C(C)C(=O)OCC(=O)OC12CC3CC1C(C(=O)O)(C3)C(=O)O2.C=C(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)O.C=CC(=O)OCC(=O)OC12CC3CC1C(C(=O)O)(C3)C(=O)O2.C=CC(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)O
• InChI: InChI=1S/2C15H16O8.2C14H14O8/c1-7(2)11(17)21-6-10(16)22-15-5-8-3-9(15)14(4-8,12(18)19)13(20)23-15;1-5(2)14(19)21-4-8(16)22-11-6-3-7-10(9(6)13(17)18)15(20)23-12(7)11;1-2-9(15)20-6-10(16)21-14-5-7-3-8(14)13(4-7,11(17)18)12(19)22-14;1-2-7(15)20-4-8(16)21-11-5-3-6-10(9(5)13(17)18)14(19)22-12(6)11/h8-9H,1,3-6H2,2H3,(H,18,19);6-7,9-12H,1,3-4H2,2H3,(H,17,18);2,7-8H,1,3-6H2,(H,17,18);2,5-6,9-12H,1,3-4H2,(H,17,18)
• InChIKey: ZULPLDXUCXJAOK-UHFFFAOYSA-N
• XLogP: -0.16
• TPSA: 464.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1269.09
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;3-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid;5-oxo-2-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;5-oxo-3-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid?

The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;3-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid;5-oxo-2-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;5-oxo-3-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid (CID 162223614) is 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;3-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid;5-oxo-2-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;5-oxo-3-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid.

What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;3-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid;5-oxo-2-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;5-oxo-3-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid?

The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;3-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid;5-oxo-2-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;5-oxo-3-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid is C=C(C)C(=O)OCC(=O)OC12CC3CC1C(C(=O)O)(C3)C(=O)O2.C=C(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)O.C=CC(=O)OCC(=O)OC12CC3CC1C(C(=O)O)(C3)C(=O)O2.C=CC(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)O.

What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;3-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid;5-oxo-2-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;5-oxo-3-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid?

The InChIKey is ZULPLDXUCXJAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H16O8.2C14H14O8/c1-7(2)11(17)21-6-10(16)22-15-5-8-3-9(15)14(4-8,12(18)19)13(20)23-15;1-5(2)14(19)21-4-8(16)22-11-6-3-7-10(9(6)13(17)18)15(20)23-12(7)11;1-2-9(15)20-6-10(16)21-14-5-7-3-8(14)13(4-7,11(17)18)12(19)22-14;1-2-7(15)20-4-8(16)21-11-5-3-6-10(9(5)13(17)18)14(19)22-12(6)11/h8-9H,1,3-6H2,2H3,(H,18,19);6-7,9-12H,1,3-4H2,2H3,(H,17,18);2,7-8H,1,3-6H2,(H,17,18);2,5-6,9-12H,1,3-4H2,(H,17,18).

What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;3-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid;5-oxo-2-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;5-oxo-3-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid?

2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;3-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid;5-oxo-2-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;5-oxo-3-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid has a molecular weight of 1269.09 g/mol, XLogP of -0.16, 20 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;3-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid;5-oxo-2-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;5-oxo-3-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid is sourced from PubChem (CID 162223614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).