3-[(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxycarbonyl]but-3-enyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate

C27H24O11 — CID 130305717

About 3-[(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxycarbonyl]but-3-enyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate

3-[(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxycarbonyl]but-3-enyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate (PubChem CID 130305717) has the molecular formula C27H24O11 and a molecular weight of 524.48 g/mol. Its IUPAC name is 3-[(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxycarbonyl]but-3-enyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate.

Molecular Properties

• Compound Name: 3-[(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxycarbonyl]but-3-enyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate
• PubChem CID: 130305717
• Molecular Formula: C27H24O11
• Molecular Weight: 524.48 g/mol
• Exact Mass: 524.13
• IUPAC Name: 3-[(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxycarbonyl]but-3-enyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate
• SMILES: C=C(C)C(=O)Oc1c2c3oc1c(C(=O)OCCC(=C)C(=O)OC1CC4CCC1C1COC(=O)C41)c3C(=O)O2
• InChI: InChI=1S/C27H24O11/c1-10(2)23(28)37-21-19-17(18-20(36-19)22(21)38-27(18)32)26(31)33-7-6-11(3)24(29)35-15-8-12-4-5-13(15)14-9-34-25(30)16(12)14/h12-16H,1,3-9H2,2H3
• InChIKey: ZWSMYGZCZQSBOU-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 144.64 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.48
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxycarbonyl]but-3-enyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate?

The IUPAC name of 3-[(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxycarbonyl]but-3-enyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate (CID 130305717) is 3-[(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxycarbonyl]but-3-enyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate.

What is the SMILES notation for 3-[(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxycarbonyl]but-3-enyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate?

The canonical SMILES for 3-[(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxycarbonyl]but-3-enyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate is C=C(C)C(=O)Oc1c2c3oc1c(C(=O)OCCC(=C)C(=O)OC1CC4CCC1C1COC(=O)C41)c3C(=O)O2.

What is the InChIKey of 3-[(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxycarbonyl]but-3-enyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate?

The InChIKey is ZWSMYGZCZQSBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O11/c1-10(2)23(28)37-21-19-17(18-20(36-19)22(21)38-27(18)32)26(31)33-7-6-11(3)24(29)35-15-8-12-4-5-13(15)14-9-34-25(30)16(12)14/h12-16H,1,3-9H2,2H3.

What are the key properties of 3-[(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxycarbonyl]but-3-enyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate?

3-[(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxycarbonyl]but-3-enyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate has a molecular weight of 524.48 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxycarbonyl]but-3-enyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate is sourced from PubChem (CID 130305717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).