[4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl]cyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate

C30H26O10 — CID 178030655

About [4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl]cyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate

[4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl]cyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 178030655) has the molecular formula C30H26O10 and a molecular weight of 546.53 g/mol. Its IUPAC name is [4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl]cyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate.

Molecular Properties

• Compound Name: [4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl]cyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate
• PubChem CID: 178030655
• Molecular Formula: C30H26O10
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.15
• IUPAC Name: [4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl]cyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate
• SMILES: O=C(OC1CCC(C2CCC(OC(=O)c3ccc4c(c3)C(=O)OC4=O)CC2)CC1)c1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C30H26O10/c31-25(17-5-11-21-23(13-17)29(35)39-27(21)33)37-19-7-1-15(2-8-19)16-3-9-20(10-4-16)38-26(32)18-6-12-22-24(14-18)30(36)40-28(22)34/h5-6,11-16,19-20H,1-4,7-10H2
• InChIKey: FBZIAINGTUGVQN-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 139.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl]cyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate?

The IUPAC name of [4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl]cyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate (CID 178030655) is [4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl]cyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate.

What is the SMILES notation for [4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl]cyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate?

The canonical SMILES for [4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl]cyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate is O=C(OC1CCC(C2CCC(OC(=O)c3ccc4c(c3)C(=O)OC4=O)CC2)CC1)c1ccc2c(c1)C(=O)OC2=O.

What is the InChIKey of [4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl]cyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate?

The InChIKey is FBZIAINGTUGVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O10/c31-25(17-5-11-21-23(13-17)29(35)39-27(21)33)37-19-7-1-15(2-8-19)16-3-9-20(10-4-16)38-26(32)18-6-12-22-24(14-18)30(36)40-28(22)34/h5-6,11-16,19-20H,1-4,7-10H2.

What are the key properties of [4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl]cyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate?

[4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl]cyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 546.53 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl]cyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 178030655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).