[4-(4-methylbenzoyl)oxyphenyl] (3S,3aR,6R,6aS)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylate

C36H30O10 — CID 118084023

About [4-(4-methylbenzoyl)oxyphenyl] (3S,3aR,6R,6aS)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylate

[4-(4-methylbenzoyl)oxyphenyl] (3S,3aR,6R,6aS)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylate (PubChem CID 118084023) has the molecular formula C36H30O10 and a molecular weight of 622.63 g/mol. Its IUPAC name is [4-(4-methylbenzoyl)oxyphenyl] (3S,3aR,6R,6aS)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylate.

Molecular Properties

• Compound Name: [4-(4-methylbenzoyl)oxyphenyl] (3S,3aR,6R,6aS)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylate
• PubChem CID: 118084023
• Molecular Formula: C36H30O10
• Molecular Weight: 622.63 g/mol
• Exact Mass: 622.18
• IUPAC Name: [4-(4-methylbenzoyl)oxyphenyl] (3S,3aR,6R,6aS)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylate
• SMILES: Cc1ccc(C(=O)Oc2ccc(OC(=O)[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)c3ccc(OC(=O)c4ccc(C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C36H30O10/c1-21-3-7-23(8-4-21)33(37)43-26-13-11-25(12-14-26)35(39)46-30-20-42-31-29(19-41-32(30)31)36(40)45-28-17-15-27(16-18-28)44-34(38)24-9-5-22(2)6-10-24/h3-18,29-32H,19-20H2,1-2H3/t29-,30+,31+,32+/m0/s1
• InChIKey: GAKNPBYAVYGGIW-SYEZAVJTSA-N
• XLogP: 5.29
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.63
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylbenzoyl)oxyphenyl] (3S,3aR,6R,6aS)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylate?

The IUPAC name of [4-(4-methylbenzoyl)oxyphenyl] (3S,3aR,6R,6aS)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylate (CID 118084023) is [4-(4-methylbenzoyl)oxyphenyl] (3S,3aR,6R,6aS)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylate.

What is the SMILES notation for [4-(4-methylbenzoyl)oxyphenyl] (3S,3aR,6R,6aS)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylate?

The canonical SMILES for [4-(4-methylbenzoyl)oxyphenyl] (3S,3aR,6R,6aS)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylate is Cc1ccc(C(=O)Oc2ccc(OC(=O)[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)c3ccc(OC(=O)c4ccc(C)cc4)cc3)cc2)cc1.

What is the InChIKey of [4-(4-methylbenzoyl)oxyphenyl] (3S,3aR,6R,6aS)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylate?

The InChIKey is GAKNPBYAVYGGIW-SYEZAVJTSA-N. The full InChI is InChI=1S/C36H30O10/c1-21-3-7-23(8-4-21)33(37)43-26-13-11-25(12-14-26)35(39)46-30-20-42-31-29(19-41-32(30)31)36(40)45-28-17-15-27(16-18-28)44-34(38)24-9-5-22(2)6-10-24/h3-18,29-32H,19-20H2,1-2H3/t29-,30+,31+,32+/m0/s1.

What are the key properties of [4-(4-methylbenzoyl)oxyphenyl] (3S,3aR,6R,6aS)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylate?

[4-(4-methylbenzoyl)oxyphenyl] (3S,3aR,6R,6aS)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylate has a molecular weight of 622.63 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-methylbenzoyl)oxyphenyl] (3S,3aR,6R,6aS)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylate is sourced from PubChem (CID 118084023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).