methyl (2R)-2-[3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-1H-2-benzofuran-4-yl]propanoate

C21H28O4 — CID 14706908

IUPACmethyl (2R)-2-[3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-1H-2-benzofuran-4-yl]propanoate
SMILESCOC(=O)[C@H](C)c1c([C@@]2(C)CCCC(C)(C)C2)ccc2c1C(=O)OC2
InChIInChI=1S/C21H28O4/c1-13(18(22)24-5)16-15(8-7-14-11-25-19(23)17(14)16)21(4)10-6-9-20(2,3)12-21/h7-8,13H,6,9-12H2,1-5H3/t13-,21+/m1/s1
InChIKeyYWRLUOURIMRHED-ASSNKEHSSA-N
MW344.45 g/mol
LogP4.49
Rot. Bonds3

About methyl (2R)-2-[3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-1H-2-benzofuran-4-yl]propanoate

methyl (2R)-2-[3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-1H-2-benzofuran-4-yl]propanoate (PubChem CID 14706908) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is methyl (2R)-2-[3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-1H-2-benzofuran-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-1H-2-benzofuran-4-yl]propanoate
PubChem CID14706908
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Namemethyl (2R)-2-[3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-1H-2-benzofuran-4-yl]propanoate
SMILESCOC(=O)[C@H](C)c1c([C@@]2(C)CCCC(C)(C)C2)ccc2c1C(=O)OC2
InChIInChI=1S/C21H28O4/c1-13(18(22)24-5)16-15(8-7-14-11-25-19(23)17(14)16)21(4)10-6-9-20(2,3)12-21/h7-8,13H,6,9-12H2,1-5H3/t13-,21+/m1/s1
InChIKeyYWRLUOURIMRHED-ASSNKEHSSA-N
XLogP4.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-2-[3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-1H-2-benzofuran-4-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-1H-2-benzofuran-4-yl]propanoate?
The IUPAC name of methyl (2R)-2-[3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-1H-2-benzofuran-4-yl]propanoate (CID 14706908) is methyl (2R)-2-[3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-1H-2-benzofuran-4-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-1H-2-benzofuran-4-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-1H-2-benzofuran-4-yl]propanoate is COC(=O)[C@H](C)c1c([C@@]2(C)CCCC(C)(C)C2)ccc2c1C(=O)OC2.
What is the InChIKey of methyl (2R)-2-[3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-1H-2-benzofuran-4-yl]propanoate?
The InChIKey is YWRLUOURIMRHED-ASSNKEHSSA-N. The full InChI is InChI=1S/C21H28O4/c1-13(18(22)24-5)16-15(8-7-14-11-25-19(23)17(14)16)21(4)10-6-9-20(2,3)12-21/h7-8,13H,6,9-12H2,1-5H3/t13-,21+/m1/s1.
What are the key properties of methyl (2R)-2-[3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-1H-2-benzofuran-4-yl]propanoate?
methyl (2R)-2-[3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-1H-2-benzofuran-4-yl]propanoate has a molecular weight of 344.45 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-1H-2-benzofuran-4-yl]propanoate is sourced from PubChem (CID 14706908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).