3-[(3R)-8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid

C13H14O6 — CID 146683008

IUPAC3-[(3R)-8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid
SMILESCOc1ccc2c(c1O)C(=O)O[C@H](CCC(=O)O)C2
InChIInChI=1S/C13H14O6/c1-18-9-4-2-7-6-8(3-5-10(14)15)19-13(17)11(7)12(9)16/h2,4,8,16H,3,5-6H2,1H3,(H,14,15)/t8-/m1/s1
InChIKeyQGTCWNLOZPVXIG-MRVPVSSYSA-N
MW266.25 g/mol
LogP1.35
Rot. Bonds4

About 3-[(3R)-8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid

3-[(3R)-8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid (PubChem CID 146683008) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-[(3R)-8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid
PubChem CID146683008
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name3-[(3R)-8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid
SMILESCOc1ccc2c(c1O)C(=O)O[C@H](CCC(=O)O)C2
InChIInChI=1S/C13H14O6/c1-18-9-4-2-7-6-8(3-5-10(14)15)19-13(17)11(7)12(9)16/h2,4,8,16H,3,5-6H2,1H3,(H,14,15)/t8-/m1/s1
InChIKeyQGTCWNLOZPVXIG-MRVPVSSYSA-N
XLogP1.35
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid?
The IUPAC name of 3-[(3R)-8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid (CID 146683008) is 3-[(3R)-8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid is COc1ccc2c(c1O)C(=O)O[C@H](CCC(=O)O)C2.
What is the InChIKey of 3-[(3R)-8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid?
The InChIKey is QGTCWNLOZPVXIG-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H14O6/c1-18-9-4-2-7-6-8(3-5-10(14)15)19-13(17)11(7)12(9)16/h2,4,8,16H,3,5-6H2,1H3,(H,14,15)/t8-/m1/s1.
What are the key properties of 3-[(3R)-8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid?
3-[(3R)-8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid is sourced from PubChem (CID 146683008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).