[(2R,4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl (3R)-3-methyl-8-[2-(4-methylphenyl)ethynyl]-2,4-dihydro-1H-dibenzofuran-3-carboxylate

C47H54O6 — CID 154693643

About [(2R,4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl (3R)-3-methyl-8-[2-(4-methylphenyl)ethynyl]-2,4-dihydro-1H-dibenzofuran-3-carboxylate

[(2R,4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl (3R)-3-methyl-8-[2-(4-methylphenyl)ethynyl]-2,4-dihydro-1H-dibenzofuran-3-carboxylate (PubChem CID 154693643) has the molecular formula C47H54O6 and a molecular weight of 714.94 g/mol. Its IUPAC name is [(2R,4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl (3R)-3-methyl-8-[2-(4-methylphenyl)ethynyl]-2,4-dihydro-1H-dibenzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [(2R,4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl (3R)-3-methyl-8-[2-(4-methylphenyl)ethynyl]-2,4-dihydro-1H-dibenzofuran-3-carboxylate
• PubChem CID: 154693643
• Molecular Formula: C47H54O6
• Molecular Weight: 714.94 g/mol
• Exact Mass: 714.39
• IUPAC Name: [(2R,4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl (3R)-3-methyl-8-[2-(4-methylphenyl)ethynyl]-2,4-dihydro-1H-dibenzofuran-3-carboxylate
• SMILES: Cc1ccc(C#Cc2ccc3oc4c(c3c2)CC[C@@](C)(C(=O)OC[C@]2(COCc3ccccc3)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O2)C4)cc1
• InChI: InChI=1S/C47H54O6/c1-32(2)24-38(25-33(3)4)18-20-39-27-47(53-44(39)48,30-50-29-37-10-8-7-9-11-37)31-51-45(49)46(6)23-22-40-41-26-36(19-21-42(41)52-43(40)28-46)17-16-35-14-12-34(5)13-15-35/h7-15,19-21,26,32-33,38H,18,22-25,27-31H2,1-6H3/b39-20+/t46-,47-/m1/s1
• InChIKey: IOUUONAETQVEHC-HKGUWWGISA-N
• XLogP: 10.11
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.94
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl (3R)-3-methyl-8-[2-(4-methylphenyl)ethynyl]-2,4-dihydro-1H-dibenzofuran-3-carboxylate?

The IUPAC name of [(2R,4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl (3R)-3-methyl-8-[2-(4-methylphenyl)ethynyl]-2,4-dihydro-1H-dibenzofuran-3-carboxylate (CID 154693643) is [(2R,4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl (3R)-3-methyl-8-[2-(4-methylphenyl)ethynyl]-2,4-dihydro-1H-dibenzofuran-3-carboxylate.

What is the SMILES notation for [(2R,4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl (3R)-3-methyl-8-[2-(4-methylphenyl)ethynyl]-2,4-dihydro-1H-dibenzofuran-3-carboxylate?

The canonical SMILES for [(2R,4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl (3R)-3-methyl-8-[2-(4-methylphenyl)ethynyl]-2,4-dihydro-1H-dibenzofuran-3-carboxylate is Cc1ccc(C#Cc2ccc3oc4c(c3c2)CC[C@@](C)(C(=O)OC[C@]2(COCc3ccccc3)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O2)C4)cc1.

What is the InChIKey of [(2R,4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl (3R)-3-methyl-8-[2-(4-methylphenyl)ethynyl]-2,4-dihydro-1H-dibenzofuran-3-carboxylate?

The InChIKey is IOUUONAETQVEHC-HKGUWWGISA-N. The full InChI is InChI=1S/C47H54O6/c1-32(2)24-38(25-33(3)4)18-20-39-27-47(53-44(39)48,30-50-29-37-10-8-7-9-11-37)31-51-45(49)46(6)23-22-40-41-26-36(19-21-42(41)52-43(40)28-46)17-16-35-14-12-34(5)13-15-35/h7-15,19-21,26,32-33,38H,18,22-25,27-31H2,1-6H3/b39-20+/t46-,47-/m1/s1.

What are the key properties of [(2R,4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl (3R)-3-methyl-8-[2-(4-methylphenyl)ethynyl]-2,4-dihydro-1H-dibenzofuran-3-carboxylate?

[(2R,4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl (3R)-3-methyl-8-[2-(4-methylphenyl)ethynyl]-2,4-dihydro-1H-dibenzofuran-3-carboxylate has a molecular weight of 714.94 g/mol, XLogP of 10.11, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl (3R)-3-methyl-8-[2-(4-methylphenyl)ethynyl]-2,4-dihydro-1H-dibenzofuran-3-carboxylate is sourced from PubChem (CID 154693643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).