(2R)-2-[(1R,3R)-1,3-dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid

C22H32O5 — CID 10429624

IUPAC(2R)-2-[(1R,3R)-1,3-dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
SMILESCO[C@@H]1O[C@@H](OC)c2c1ccc([C@@]1(C)CCCC(C)(C)C1)c2[C@@H](C)C(=O)O
InChIInChI=1S/C22H32O5/c1-13(18(23)24)16-15(22(4)11-7-10-21(2,3)12-22)9-8-14-17(16)20(26-6)27-19(14)25-5/h8-9,13,19-20H,7,10-12H2,1-6H3,(H,23,24)/t13-,19-,20-,22+/m1/s1
InChIKeyGRCQGWSFSFNRFC-JRQYZAASSA-N
MW376.49 g/mol
LogP5.05
Rot. Bonds5

About (2R)-2-[(1R,3R)-1,3-dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid

(2R)-2-[(1R,3R)-1,3-dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid (PubChem CID 10429624) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (2R)-2-[(1R,3R)-1,3-dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1R,3R)-1,3-dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
PubChem CID10429624
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(2R)-2-[(1R,3R)-1,3-dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
SMILESCO[C@@H]1O[C@@H](OC)c2c1ccc([C@@]1(C)CCCC(C)(C)C1)c2[C@@H](C)C(=O)O
InChIInChI=1S/C22H32O5/c1-13(18(23)24)16-15(22(4)11-7-10-21(2,3)12-22)9-8-14-17(16)20(26-6)27-19(14)25-5/h8-9,13,19-20H,7,10-12H2,1-6H3,(H,23,24)/t13-,19-,20-,22+/m1/s1
InChIKeyGRCQGWSFSFNRFC-JRQYZAASSA-N
XLogP5.05
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]phenyl]propanoic acid
CID 121472075
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
(2R)-2-[(3S)-3-methoxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoic acid
CID 118860282
[(1S,3S,9R)-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl] acetate
CID 21628530
[(1R,3S,5S,5aS,7S,9R,9aS,9bR)-5-hydroxy-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] 3-phenylpropanoate
CID 11704895
(2R)-2-[(1S,3S)-1-acetyloxy-3-methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
CID 156012522
Macfarlandin A
CID 190371
(3R)-4-Acetyl-1,3-dihydro-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]isobenzofuran-3-ol acetate
CID 21628529
Luteorosin
CID 182884

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,3R)-1,3-dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid?
The IUPAC name of (2R)-2-[(1R,3R)-1,3-dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid (CID 10429624) is (2R)-2-[(1R,3R)-1,3-dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(1R,3R)-1,3-dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(1R,3R)-1,3-dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid is CO[C@@H]1O[C@@H](OC)c2c1ccc([C@@]1(C)CCCC(C)(C)C1)c2[C@@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[(1R,3R)-1,3-dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid?
The InChIKey is GRCQGWSFSFNRFC-JRQYZAASSA-N. The full InChI is InChI=1S/C22H32O5/c1-13(18(23)24)16-15(22(4)11-7-10-21(2,3)12-22)9-8-14-17(16)20(26-6)27-19(14)25-5/h8-9,13,19-20H,7,10-12H2,1-6H3,(H,23,24)/t13-,19-,20-,22+/m1/s1.
What are the key properties of (2R)-2-[(1R,3R)-1,3-dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid?
(2R)-2-[(1R,3R)-1,3-dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid has a molecular weight of 376.49 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,3R)-1,3-dimethoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3-dihydro-2-benzofuran-4-yl]propanoic acid is sourced from PubChem (CID 10429624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).