[(3R,3aR,6R,6aR)-3-[4-(6-methylnaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-methylnaphthalene-2-carboxylate

C37H30O8 — CID 58232619

About [(3R,3aR,6R,6aR)-3-[4-(6-methylnaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-methylnaphthalene-2-carboxylate

[(3R,3aR,6R,6aR)-3-[4-(6-methylnaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-methylnaphthalene-2-carboxylate (PubChem CID 58232619) has the molecular formula C37H30O8 and a molecular weight of 602.64 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-3-[4-(6-methylnaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-methylnaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,3aR,6R,6aR)-3-[4-(6-methylnaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-methylnaphthalene-2-carboxylate
• PubChem CID: 58232619
• Molecular Formula: C37H30O8
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.19
• IUPAC Name: [(3R,3aR,6R,6aR)-3-[4-(6-methylnaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-methylnaphthalene-2-carboxylate
• SMILES: Cc1ccc2cc(C(=O)Oc3ccc(C(=O)O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5OC(=O)c4ccc5cc(C)ccc5c4)cc3)ccc2c1
• InChI: InChI=1S/C37H30O8/c1-21-3-5-26-17-28(9-7-24(26)15-21)36(39)43-30-13-11-23(12-14-30)35(38)44-31-19-41-34-32(20-42-33(31)34)45-37(40)29-10-8-25-16-22(2)4-6-27(25)18-29/h3-18,31-34H,19-20H2,1-2H3/t31-,32-,33-,34-/m1/s1
• InChIKey: BCUYTYCXQJSYKN-YFRBGRBWSA-N
• XLogP: 6.38
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aR)-3-[4-(6-methylnaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-methylnaphthalene-2-carboxylate?

The IUPAC name of [(3R,3aR,6R,6aR)-3-[4-(6-methylnaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-methylnaphthalene-2-carboxylate (CID 58232619) is [(3R,3aR,6R,6aR)-3-[4-(6-methylnaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-methylnaphthalene-2-carboxylate.

What is the SMILES notation for [(3R,3aR,6R,6aR)-3-[4-(6-methylnaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-methylnaphthalene-2-carboxylate?

The canonical SMILES for [(3R,3aR,6R,6aR)-3-[4-(6-methylnaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-methylnaphthalene-2-carboxylate is Cc1ccc2cc(C(=O)Oc3ccc(C(=O)O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5OC(=O)c4ccc5cc(C)ccc5c4)cc3)ccc2c1.

What is the InChIKey of [(3R,3aR,6R,6aR)-3-[4-(6-methylnaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-methylnaphthalene-2-carboxylate?

The InChIKey is BCUYTYCXQJSYKN-YFRBGRBWSA-N. The full InChI is InChI=1S/C37H30O8/c1-21-3-5-26-17-28(9-7-24(26)15-21)36(39)43-30-13-11-23(12-14-30)35(38)44-31-19-41-34-32(20-42-33(31)34)45-37(40)29-10-8-25-16-22(2)4-6-27(25)18-29/h3-18,31-34H,19-20H2,1-2H3/t31-,32-,33-,34-/m1/s1.

What are the key properties of [(3R,3aR,6R,6aR)-3-[4-(6-methylnaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-methylnaphthalene-2-carboxylate?

[(3R,3aR,6R,6aR)-3-[4-(6-methylnaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-methylnaphthalene-2-carboxylate has a molecular weight of 602.64 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aR,6R,6aR)-3-[4-(6-methylnaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-methylnaphthalene-2-carboxylate is sourced from PubChem (CID 58232619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).