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

C40H30O14 — CID 140904819

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

[4-[[(3aR,6S,6aR)-6-[4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-prop-2-enoyloxybenzoate (PubChem CID 140904819) has the molecular formula C40H30O14 and a molecular weight of 734.67 g/mol. Its IUPAC name is [4-[[(3aR,6S,6aR)-6-[4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-prop-2-enoyloxybenzoate.

Molecular Properties

• Compound Name: [4-[[(3aR,6S,6aR)-6-[4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-prop-2-enoyloxybenzoate
• PubChem CID: 140904819
• Molecular Formula: C40H30O14
• Molecular Weight: 734.67 g/mol
• Exact Mass: 734.16
• IUPAC Name: [4-[[(3aR,6S,6aR)-6-[4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-prop-2-enoyloxybenzoate
• SMILES: C=CC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC3CO[C@@H]4[C@@H](OC(=O)c5ccc(OC(=O)c6ccc(OC(=O)C=C)cc6)cc5)CO[C@H]34)cc2)cc1
• InChI: InChI=1S/C40H30O14/c1-3-33(41)49-27-13-5-23(6-14-27)37(43)51-29-17-9-25(10-18-29)39(45)53-31-21-47-36-32(22-48-35(31)36)54-40(46)26-11-19-30(20-12-26)52-38(44)24-7-15-28(16-8-24)50-34(42)4-2/h3-20,31-32,35-36H,1-2,21-22H2/t31-,32?,35+,36+/m0/s1
• InChIKey: COAMSPAXPYYAAB-QOTXWUKHSA-N
• XLogP: 4.86
• TPSA: 176.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.67
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of [4-[[(3aR,6S,6aR)-6-[4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-prop-2-enoyloxybenzoate (CID 140904819) is [4-[[(3aR,6S,6aR)-6-[4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-prop-2-enoyloxybenzoate.

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

The canonical SMILES for [4-[[(3aR,6S,6aR)-6-[4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-prop-2-enoyloxybenzoate is C=CC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC3CO[C@@H]4[C@@H](OC(=O)c5ccc(OC(=O)c6ccc(OC(=O)C=C)cc6)cc5)CO[C@H]34)cc2)cc1.

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

The InChIKey is COAMSPAXPYYAAB-QOTXWUKHSA-N. The full InChI is InChI=1S/C40H30O14/c1-3-33(41)49-27-13-5-23(6-14-27)37(43)51-29-17-9-25(10-18-29)39(45)53-31-21-47-36-32(22-48-35(31)36)54-40(46)26-11-19-30(20-12-26)52-38(44)24-7-15-28(16-8-24)50-34(42)4-2/h3-20,31-32,35-36H,1-2,21-22H2/t31-,32?,35+,36+/m0/s1.

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

[4-[[(3aR,6S,6aR)-6-[4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-prop-2-enoyloxybenzoate has a molecular weight of 734.67 g/mol, XLogP of 4.86, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3aR,6S,6aR)-6-[4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-prop-2-enoyloxybenzoate is sourced from PubChem (CID 140904819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).