[(3S,3aR,6R,6aR)-6-(2-methyl-4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-4-prop-2-enoyloxybenzoate

C28H26O10 — CID 89106372

About [(3S,3aR,6R,6aR)-6-(2-methyl-4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-4-prop-2-enoyloxybenzoate

[(3S,3aR,6R,6aR)-6-(2-methyl-4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-4-prop-2-enoyloxybenzoate (PubChem CID 89106372) has the molecular formula C28H26O10 and a molecular weight of 522.51 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-6-(2-methyl-4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-4-prop-2-enoyloxybenzoate.

Molecular Properties

• Compound Name: [(3S,3aR,6R,6aR)-6-(2-methyl-4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-4-prop-2-enoyloxybenzoate
• PubChem CID: 89106372
• Molecular Formula: C28H26O10
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.15
• IUPAC Name: [(3S,3aR,6R,6aR)-6-(2-methyl-4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-4-prop-2-enoyloxybenzoate
• SMILES: C=CC(=O)Oc1ccc(C(=O)O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)c2ccc(OC(=O)C=C)cc2C)c(C)c1
• InChI: InChI=1S/C28H26O10/c1-5-23(29)35-17-7-9-19(15(3)11-17)27(31)37-21-13-33-26-22(14-34-25(21)26)38-28(32)20-10-8-18(12-16(20)4)36-24(30)6-2/h5-12,21-22,25-26H,1-2,13-14H2,3-4H3/t21-,22+,25-,26-/m1/s1
• InChIKey: POUIWZSDRNCUHW-USXZWKKNSA-N
• XLogP: 3.03
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 [(3S,3aR,6R,6aR)-6-(2-methyl-4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-4-prop-2-enoyloxybenzoate?

The IUPAC name of [(3S,3aR,6R,6aR)-6-(2-methyl-4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-4-prop-2-enoyloxybenzoate (CID 89106372) is [(3S,3aR,6R,6aR)-6-(2-methyl-4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-4-prop-2-enoyloxybenzoate.

What is the SMILES notation for [(3S,3aR,6R,6aR)-6-(2-methyl-4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-4-prop-2-enoyloxybenzoate?

The canonical SMILES for [(3S,3aR,6R,6aR)-6-(2-methyl-4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-4-prop-2-enoyloxybenzoate is C=CC(=O)Oc1ccc(C(=O)O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)c2ccc(OC(=O)C=C)cc2C)c(C)c1.

What is the InChIKey of [(3S,3aR,6R,6aR)-6-(2-methyl-4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-4-prop-2-enoyloxybenzoate?

The InChIKey is POUIWZSDRNCUHW-USXZWKKNSA-N. The full InChI is InChI=1S/C28H26O10/c1-5-23(29)35-17-7-9-19(15(3)11-17)27(31)37-21-13-33-26-22(14-34-25(21)26)38-28(32)20-10-8-18(12-16(20)4)36-24(30)6-2/h5-12,21-22,25-26H,1-2,13-14H2,3-4H3/t21-,22+,25-,26-/m1/s1.

What are the key properties of [(3S,3aR,6R,6aR)-6-(2-methyl-4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-4-prop-2-enoyloxybenzoate?

[(3S,3aR,6R,6aR)-6-(2-methyl-4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-4-prop-2-enoyloxybenzoate has a molecular weight of 522.51 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,6R,6aR)-6-(2-methyl-4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-4-prop-2-enoyloxybenzoate is sourced from PubChem (CID 89106372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).