[(4E)-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethylidene]-5-oxooxolan-2-yl]methyl 2-ethyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate;methanol

C43H54O6 — CID 154693487

IUPAC[(4E)-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethylidene]-5-oxooxolan-2-yl]methyl 2-ethyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate;methanol
SMILESCCC(CC)(Cc1cc2cc(C#Cc3ccc(C)cc3)ccc2o1)C(=O)OCC1C/C(=C\CC2(C)CC3CC(C)CC(C3)C2)C(=O)O1.CO
InChIInChI=1S/C42H50O5.CH4O/c1-6-42(7-2,26-36-23-35-21-31(14-15-38(35)46-36)13-12-30-10-8-28(3)9-11-30)40(44)45-27-37-22-34(39(43)47-37)16-17-41(5)24-32-18-29(4)19-33(20-32)25-41;1-2/h8-11,14-16,21,23,29,32-33,37H,6-7,17-20,22,24-27H2,1-5H3;2H,1H3/b34-16+;
InChIKeyLBWLZGZZNCMPLY-JJYXUFTKSA-N
MW666.90 g/mol
LogP9.13
Rot. Bonds9

About [(4E)-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethylidene]-5-oxooxolan-2-yl]methyl 2-ethyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate;methanol

[(4E)-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethylidene]-5-oxooxolan-2-yl]methyl 2-ethyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate;methanol (PubChem CID 154693487) has the molecular formula C43H54O6 and a molecular weight of 666.90 g/mol. Its IUPAC name is [(4E)-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethylidene]-5-oxooxolan-2-yl]methyl 2-ethyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate;methanol.

Molecular Properties

Compound Name[(4E)-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethylidene]-5-oxooxolan-2-yl]methyl 2-ethyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate;methanol
PubChem CID154693487
Molecular FormulaC43H54O6
Molecular Weight666.90 g/mol
Exact Mass666.39
IUPAC Name[(4E)-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethylidene]-5-oxooxolan-2-yl]methyl 2-ethyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate;methanol
SMILESCCC(CC)(Cc1cc2cc(C#Cc3ccc(C)cc3)ccc2o1)C(=O)OCC1C/C(=C\CC2(C)CC3CC(C)CC(C3)C2)C(=O)O1.CO
InChIInChI=1S/C42H50O5.CH4O/c1-6-42(7-2,26-36-23-35-21-31(14-15-38(35)46-36)13-12-30-10-8-28(3)9-11-30)40(44)45-27-37-22-34(39(43)47-37)16-17-41(5)24-32-18-29(4)19-33(20-32)25-41;1-2/h8-11,14-16,21,23,29,32-33,37H,6-7,17-20,22,24-27H2,1-5H3;2H,1H3/b34-16+;
InChIKeyLBWLZGZZNCMPLY-JJYXUFTKSA-N
XLogP9.13
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.90
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4E)-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethylidene]-5-oxooxolan-2-yl]methyl 2-ethyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E)-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethylidene]-5-oxooxolan-2-yl]methyl 2-ethyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate;methanol?
The IUPAC name of [(4E)-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethylidene]-5-oxooxolan-2-yl]methyl 2-ethyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate;methanol (CID 154693487) is [(4E)-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethylidene]-5-oxooxolan-2-yl]methyl 2-ethyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate;methanol.
What is the SMILES notation for [(4E)-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethylidene]-5-oxooxolan-2-yl]methyl 2-ethyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate;methanol?
The canonical SMILES for [(4E)-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethylidene]-5-oxooxolan-2-yl]methyl 2-ethyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate;methanol is CCC(CC)(Cc1cc2cc(C#Cc3ccc(C)cc3)ccc2o1)C(=O)OCC1C/C(=C\CC2(C)CC3CC(C)CC(C3)C2)C(=O)O1.CO.
What is the InChIKey of [(4E)-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethylidene]-5-oxooxolan-2-yl]methyl 2-ethyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate;methanol?
The InChIKey is LBWLZGZZNCMPLY-JJYXUFTKSA-N. The full InChI is InChI=1S/C42H50O5.CH4O/c1-6-42(7-2,26-36-23-35-21-31(14-15-38(35)46-36)13-12-30-10-8-28(3)9-11-30)40(44)45-27-37-22-34(39(43)47-37)16-17-41(5)24-32-18-29(4)19-33(20-32)25-41;1-2/h8-11,14-16,21,23,29,32-33,37H,6-7,17-20,22,24-27H2,1-5H3;2H,1H3/b34-16+;.
What are the key properties of [(4E)-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethylidene]-5-oxooxolan-2-yl]methyl 2-ethyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate;methanol?
[(4E)-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethylidene]-5-oxooxolan-2-yl]methyl 2-ethyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate;methanol has a molecular weight of 666.90 g/mol, XLogP of 9.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethylidene]-5-oxooxolan-2-yl]methyl 2-ethyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate;methanol is sourced from PubChem (CID 154693487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).