[(2R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylideneoxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate

C29H28O6 — CID 154693746

IUPAC[(2R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylideneoxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate
SMILESCC(C)=C1C[C@@](CO)(COC(=O)CCc2cc3cc(C#Cc4ccc(C)cc4)ccc3o2)OC1=O
InChIInChI=1S/C29H28O6/c1-19(2)25-16-29(17-30,35-28(25)32)18-33-27(31)13-11-24-15-23-14-22(10-12-26(23)34-24)9-8-21-6-4-20(3)5-7-21/h4-7,10,12,14-15,30H,11,13,16-18H2,1-3H3/t29-/m1/s1
InChIKeyCPZFNKRVFMMRDB-GDLZYMKVSA-N
MW472.54 g/mol
LogP4.63
Rot. Bonds6

About [(2R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylideneoxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate

[(2R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylideneoxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate (PubChem CID 154693746) has the molecular formula C29H28O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is [(2R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylideneoxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate.

Molecular Properties

Compound Name[(2R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylideneoxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate
PubChem CID154693746
Molecular FormulaC29H28O6
Molecular Weight472.54 g/mol
Exact Mass472.19
IUPAC Name[(2R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylideneoxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate
SMILESCC(C)=C1C[C@@](CO)(COC(=O)CCc2cc3cc(C#Cc4ccc(C)cc4)ccc3o2)OC1=O
InChIInChI=1S/C29H28O6/c1-19(2)25-16-29(17-30,35-28(25)32)18-33-27(31)13-11-24-15-23-14-22(10-12-26(23)34-24)9-8-21-6-4-20(3)5-7-21/h4-7,10,12,14-15,30H,11,13,16-18H2,1-3H3/t29-/m1/s1
InChIKeyCPZFNKRVFMMRDB-GDLZYMKVSA-N
XLogP4.63
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.63
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'}

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Related Compounds

[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S)-2-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate
CID 154693584
methanol;[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate
CID 154693747
[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 6-[2-(4-methylphenyl)ethynyl]naphthalene-2-carboxylate
CID 154693955
[(4E)-2-(hydroxymethyl)-4-(5-methylhexylidene)-5-oxooxolan-2-yl]methyl 4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoate
CID 154693977
methyl 1-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate
CID 154693631
[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate
CID 154693526
ethyl 3-(5-hydroxy-1-benzofuran-2-yl)propanoate
CID 23074286
ethyl 3-(5-fluoro-1-benzofuran-2-yl)propanoate
CID 114732712
[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S,3S)-2-methyl-3-(5-methyl-1-benzofuran-2-yl)butanoate
CID 154693653
[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-(4-methylphenoxy)butanoate
CID 154693954
3-(5-methoxy-1-benzofuran-2-yl)propanoic acid
CID 28909756
[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate
CID 154693862

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylideneoxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate?
The IUPAC name of [(2R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylideneoxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate (CID 154693746) is [(2R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylideneoxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate.
What is the SMILES notation for [(2R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylideneoxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate?
The canonical SMILES for [(2R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylideneoxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate is CC(C)=C1C[C@@](CO)(COC(=O)CCc2cc3cc(C#Cc4ccc(C)cc4)ccc3o2)OC1=O.
What is the InChIKey of [(2R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylideneoxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate?
The InChIKey is CPZFNKRVFMMRDB-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H28O6/c1-19(2)25-16-29(17-30,35-28(25)32)18-33-27(31)13-11-24-15-23-14-22(10-12-26(23)34-24)9-8-21-6-4-20(3)5-7-21/h4-7,10,12,14-15,30H,11,13,16-18H2,1-3H3/t29-/m1/s1.
What are the key properties of [(2R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylideneoxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate?
[(2R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylideneoxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate has a molecular weight of 472.54 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylideneoxolan-2-yl]methyl 3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]propanoate is sourced from PubChem (CID 154693746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).