3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid

C13H14O5 — CID 156581341

IUPAC3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid
SMILESCOc1cccc2c1C(=O)O[C@H](CCC(=O)O)C2
InChIInChI=1S/C13H14O5/c1-17-10-4-2-3-8-7-9(5-6-11(14)15)18-13(16)12(8)10/h2-4,9H,5-7H2,1H3,(H,14,15)/t9-/m1/s1
InChIKeyBXTMWLQQXBHBDJ-SECBINFHSA-N
MW250.25 g/mol
LogP1.64
Rot. Bonds4

About 3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid

3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid (PubChem CID 156581341) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid
PubChem CID156581341
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid
SMILESCOc1cccc2c1C(=O)O[C@H](CCC(=O)O)C2
InChIInChI=1S/C13H14O5/c1-17-10-4-2-3-8-7-9(5-6-11(14)15)18-13(16)12(8)10/h2-4,9H,5-7H2,1H3,(H,14,15)/t9-/m1/s1
InChIKeyBXTMWLQQXBHBDJ-SECBINFHSA-N
XLogP1.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid
CID 146683008
3-(5-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)propanoic acid
CID 18988823
(3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one
CID 71665535
8-methoxy-3-(2-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 175310251
3-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)propanoic acid
CID 66360253
ethyl 4-[(2S)-5-methoxy-4-oxo-2,3-dihydrochromen-2-yl]butanoate
CID 162778589
2-(6,7-dimethoxy-1-oxo-3,4-dihydroisochromen-3-yl)acetic acid
CID 170585768
2-(7-methoxy-2-methyl-3H-inden-1-yl)acetic acid
CID 22007114
3-[(2-amino-7-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoic acid
CID 166125917
(5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-(8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid
CID 163090313
6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one
CID 71373264
(2R)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 5316661

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid?
The IUPAC name of 3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid (CID 156581341) is 3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid is COc1cccc2c1C(=O)O[C@H](CCC(=O)O)C2.
What is the InChIKey of 3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid?
The InChIKey is BXTMWLQQXBHBDJ-SECBINFHSA-N. The full InChI is InChI=1S/C13H14O5/c1-17-10-4-2-3-8-7-9(5-6-11(14)15)18-13(16)12(8)10/h2-4,9H,5-7H2,1H3,(H,14,15)/t9-/m1/s1.
What are the key properties of 3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid?
3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid is sourced from PubChem (CID 156581341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).