(2R)-2-[(3S)-3-methoxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoic acid

C21H28O5 — CID 118860282

IUPAC(2R)-2-[(3S)-3-methoxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoic acid
SMILESCO[C@H]1OC(=O)c2ccc([C@@]3(C)CCCC(C)(C)C3)c([C@@H](C)C(=O)O)c21
InChIInChI=1S/C21H28O5/c1-12(17(22)23)15-14(21(4)10-6-9-20(2,3)11-21)8-7-13-16(15)19(25-5)26-18(13)24/h7-8,12,19H,6,9-11H2,1-5H3,(H,22,23)/t12-,19+,21+/m1/s1
InChIKeySPCGZOBIOPSFNH-SIJSFFJVSA-N
MW360.45 g/mol
LogP4.55
Rot. Bonds4

About (2R)-2-[(3S)-3-methoxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoic acid

(2R)-2-[(3S)-3-methoxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoic acid (PubChem CID 118860282) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-methoxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S)-3-methoxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoic acid
PubChem CID118860282
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(2R)-2-[(3S)-3-methoxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoic acid
SMILESCO[C@H]1OC(=O)c2ccc([C@@]3(C)CCCC(C)(C)C3)c([C@@H](C)C(=O)O)c21
InChIInChI=1S/C21H28O5/c1-12(17(22)23)15-14(21(4)10-6-9-20(2,3)11-21)8-7-13-16(15)19(25-5)26-18(13)24/h7-8,12,19H,6,9-11H2,1-5H3,(H,22,23)/t12-,19+,21+/m1/s1
InChIKeySPCGZOBIOPSFNH-SIJSFFJVSA-N
XLogP4.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

SR 11237
CID 127019
Membranolide C
CID 10429624
Adipic Acid/Neopentyl Glycol/Trimellitic Anhydride Copolymer
CID 168798
1,2,4-Benzenetricarboxylic acid, decyl octyl ester
CID 106287
3-Butoxy-3-phenyl-2-benzofuran-1(3H)-one
CID 610685
Membranolide D
CID 10022423
methyl (2R)-2-[3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-1H-2-benzofuran-4-yl]propanoate
CID 14706908
(2R)-2-[(1R,3S)-1,3-dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
CID 134185941
(2R)-2-[(1S,3S)-1,3-dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
CID 134185949
(1R,4R)-1-hydroxy-4-methyl-3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,4-dihydroisochromene-8-carbaldehyde
CID 156013095
3-Hydroxy-5-methyl-1,3-dihydro-2-benzofuran-1-one
CID 15190677
2,4-Bis(2-ethylhexyl) hydrogen 1,2,4-benzenetricarboxylate
CID 14048412

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-methoxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoic acid?
The IUPAC name of (2R)-2-[(3S)-3-methoxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoic acid (CID 118860282) is (2R)-2-[(3S)-3-methoxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(3S)-3-methoxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(3S)-3-methoxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoic acid is CO[C@H]1OC(=O)c2ccc([C@@]3(C)CCCC(C)(C)C3)c([C@@H](C)C(=O)O)c21.
What is the InChIKey of (2R)-2-[(3S)-3-methoxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoic acid?
The InChIKey is SPCGZOBIOPSFNH-SIJSFFJVSA-N. The full InChI is InChI=1S/C21H28O5/c1-12(17(22)23)15-14(21(4)10-6-9-20(2,3)11-21)8-7-13-16(15)19(25-5)26-18(13)24/h7-8,12,19H,6,9-11H2,1-5H3,(H,22,23)/t12-,19+,21+/m1/s1.
What are the key properties of (2R)-2-[(3S)-3-methoxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoic acid?
(2R)-2-[(3S)-3-methoxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoic acid has a molecular weight of 360.45 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-3-methoxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoic acid is sourced from PubChem (CID 118860282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).