[4-[(E)-3-oxo-3-[[(3R,6R)-3-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]prop-1-enyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C45H42O12 — CID 169315929

About [4-[(E)-3-oxo-3-[[(3R,6R)-3-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]prop-1-enyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

[4-[(E)-3-oxo-3-[[(3R,6R)-3-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]prop-1-enyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 169315929) has the molecular formula C45H42O12 and a molecular weight of 774.82 g/mol. Its IUPAC name is [4-[(E)-3-oxo-3-[[(3R,6R)-3-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]prop-1-enyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

• Compound Name: [4-[(E)-3-oxo-3-[[(3R,6R)-3-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]prop-1-enyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
• PubChem CID: 169315929
• Molecular Formula: C45H42O12
• Molecular Weight: 774.82 g/mol
• Exact Mass: 774.27
• IUPAC Name: [4-[(E)-3-oxo-3-[[(3R,6R)-3-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]prop-1-enyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
• SMILES: C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)O[C@@H]3COC4C3OC[C@H]4OC(=O)/C=C/c3ccc(OCc4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C45H42O12/c1-2-40(46)51-27-7-6-26-50-35-22-16-34(17-23-35)45(49)55-37-20-12-32(13-21-37)15-25-42(48)57-39-30-54-43-38(29-53-44(39)43)56-41(47)24-14-31-10-18-36(19-11-31)52-28-33-8-4-3-5-9-33/h2-5,8-25,38-39,43-44H,1,6-7,26-30H2/b24-14+,25-15+/t38-,39-,43?,44?/m1/s1
• InChIKey: OIGAHAJCHAPCCS-JCIWJPCQSA-N
• XLogP: 6.72
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.82
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(E)-3-oxo-3-[[(3R,6R)-3-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]prop-1-enyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

The IUPAC name of [4-[(E)-3-oxo-3-[[(3R,6R)-3-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]prop-1-enyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 169315929) is [4-[(E)-3-oxo-3-[[(3R,6R)-3-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]prop-1-enyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

What is the SMILES notation for [4-[(E)-3-oxo-3-[[(3R,6R)-3-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]prop-1-enyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

The canonical SMILES for [4-[(E)-3-oxo-3-[[(3R,6R)-3-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]prop-1-enyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)O[C@@H]3COC4C3OC[C@H]4OC(=O)/C=C/c3ccc(OCc4ccccc4)cc3)cc2)cc1.

What is the InChIKey of [4-[(E)-3-oxo-3-[[(3R,6R)-3-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]prop-1-enyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

The InChIKey is OIGAHAJCHAPCCS-JCIWJPCQSA-N. The full InChI is InChI=1S/C45H42O12/c1-2-40(46)51-27-7-6-26-50-35-22-16-34(17-23-35)45(49)55-37-20-12-32(13-21-37)15-25-42(48)57-39-30-54-43-38(29-53-44(39)43)56-41(47)24-14-31-10-18-36(19-11-31)52-28-33-8-4-3-5-9-33/h2-5,8-25,38-39,43-44H,1,6-7,26-30H2/b24-14+,25-15+/t38-,39-,43?,44?/m1/s1.

What are the key properties of [4-[(E)-3-oxo-3-[[(3R,6R)-3-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]prop-1-enyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

[4-[(E)-3-oxo-3-[[(3R,6R)-3-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]prop-1-enyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 774.82 g/mol, XLogP of 6.72, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-oxo-3-[[(3R,6R)-3-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]prop-1-enyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 169315929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).