[(3S,3aR,6R,6aR)-6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate

C40H34O12 — CID 122417117

About [(3S,3aR,6R,6aR)-6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate

[(3S,3aR,6R,6aR)-6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate (PubChem CID 122417117) has the molecular formula C40H34O12 and a molecular weight of 706.70 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: [(3S,3aR,6R,6aR)-6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate
• PubChem CID: 122417117
• Molecular Formula: C40H34O12
• Molecular Weight: 706.70 g/mol
• Exact Mass: 706.21
• IUPAC Name: [(3S,3aR,6R,6aR)-6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate
• SMILES: COc1ccc(OC(=O)/C=C/c2ccc(C(=O)O[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)c3ccc(/C=C/C(=O)Oc4ccc(OC)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C40H34O12/c1-45-29-13-17-31(18-14-29)49-35(41)21-7-25-3-9-27(10-4-25)39(43)51-33-23-47-38-34(24-48-37(33)38)52-40(44)28-11-5-26(6-12-28)8-22-36(42)50-32-19-15-30(46-2)16-20-32/h3-22,33-34,37-38H,23-24H2,1-2H3/b21-7+,22-8+/t33-,34+,37-,38-/m1/s1
• InChIKey: IMHKDWZYEIPTCX-IDHVYWOESA-N
• XLogP: 5.49
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.70
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate?

The IUPAC name of [(3S,3aR,6R,6aR)-6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate (CID 122417117) is [(3S,3aR,6R,6aR)-6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate.

What is the SMILES notation for [(3S,3aR,6R,6aR)-6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate?

The canonical SMILES for [(3S,3aR,6R,6aR)-6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate is COc1ccc(OC(=O)/C=C/c2ccc(C(=O)O[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)c3ccc(/C=C/C(=O)Oc4ccc(OC)cc4)cc3)cc2)cc1.

What is the InChIKey of [(3S,3aR,6R,6aR)-6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate?

The InChIKey is IMHKDWZYEIPTCX-IDHVYWOESA-N. The full InChI is InChI=1S/C40H34O12/c1-45-29-13-17-31(18-14-29)49-35(41)21-7-25-3-9-27(10-4-25)39(43)51-33-23-47-38-34(24-48-37(33)38)52-40(44)28-11-5-26(6-12-28)8-22-36(42)50-32-19-15-30(46-2)16-20-32/h3-22,33-34,37-38H,23-24H2,1-2H3/b21-7+,22-8+/t33-,34+,37-,38-/m1/s1.

What are the key properties of [(3S,3aR,6R,6aR)-6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate?

[(3S,3aR,6R,6aR)-6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate has a molecular weight of 706.70 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,6R,6aR)-6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 122417117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).