[4-[6-[3,5-dimethoxy-4-(2-methylbut-2-enoyloxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 2-methylbut-2-enoate

C31H36O9 — CID 162857565

About [4-[6-[3,5-dimethoxy-4-(2-methylbut-2-enoyloxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 2-methylbut-2-enoate

[4-[6-[3,5-dimethoxy-4-(2-methylbut-2-enoyloxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 2-methylbut-2-enoate (PubChem CID 162857565) has the molecular formula C31H36O9 and a molecular weight of 552.62 g/mol. Its IUPAC name is [4-[6-[3,5-dimethoxy-4-(2-methylbut-2-enoyloxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [4-[6-[3,5-dimethoxy-4-(2-methylbut-2-enoyloxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 2-methylbut-2-enoate
• PubChem CID: 162857565
• Molecular Formula: C31H36O9
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.24
• IUPAC Name: [4-[6-[3,5-dimethoxy-4-(2-methylbut-2-enoyloxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)Oc1ccc(C2OCC3C(c4cc(OC)c(OC(=O)C(C)=CC)c(OC)c4)OCC23)cc1OC
• InChI: InChI=1S/C31H36O9/c1-8-17(3)30(32)39-23-11-10-19(12-24(23)34-5)27-21-15-38-28(22(21)16-37-27)20-13-25(35-6)29(26(14-20)36-7)40-31(33)18(4)9-2/h8-14,21-22,27-28H,15-16H2,1-7H3
• InChIKey: UOTSCHVSQHLKAK-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[6-[3,5-dimethoxy-4-(2-methylbut-2-enoyloxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 2-methylbut-2-enoate?

The IUPAC name of [4-[6-[3,5-dimethoxy-4-(2-methylbut-2-enoyloxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 2-methylbut-2-enoate (CID 162857565) is [4-[6-[3,5-dimethoxy-4-(2-methylbut-2-enoyloxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 2-methylbut-2-enoate.

What is the SMILES notation for [4-[6-[3,5-dimethoxy-4-(2-methylbut-2-enoyloxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 2-methylbut-2-enoate?

The canonical SMILES for [4-[6-[3,5-dimethoxy-4-(2-methylbut-2-enoyloxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 2-methylbut-2-enoate is CC=C(C)C(=O)Oc1ccc(C2OCC3C(c4cc(OC)c(OC(=O)C(C)=CC)c(OC)c4)OCC23)cc1OC.

What is the InChIKey of [4-[6-[3,5-dimethoxy-4-(2-methylbut-2-enoyloxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 2-methylbut-2-enoate?

The InChIKey is UOTSCHVSQHLKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O9/c1-8-17(3)30(32)39-23-11-10-19(12-24(23)34-5)27-21-15-38-28(22(21)16-37-27)20-13-25(35-6)29(26(14-20)36-7)40-31(33)18(4)9-2/h8-14,21-22,27-28H,15-16H2,1-7H3.

What are the key properties of [4-[6-[3,5-dimethoxy-4-(2-methylbut-2-enoyloxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 2-methylbut-2-enoate?

[4-[6-[3,5-dimethoxy-4-(2-methylbut-2-enoyloxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 2-methylbut-2-enoate has a molecular weight of 552.62 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[3,5-dimethoxy-4-(2-methylbut-2-enoyloxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 2-methylbut-2-enoate is sourced from PubChem (CID 162857565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).