2-[(3R)-6-fluoro-1-hydroxy-3-methyl-3,4-dihydroisochromen-1-yl]acetic acid

C12H13FO4 — CID 174262481

IUPAC2-[(3R)-6-fluoro-1-hydroxy-3-methyl-3,4-dihydroisochromen-1-yl]acetic acid
SMILESC[C@@H]1Cc2cc(F)ccc2C(O)(CC(=O)O)O1
InChIInChI=1S/C12H13FO4/c1-7-4-8-5-9(13)2-3-10(8)12(16,17-7)6-11(14)15/h2-3,5,7,16H,4,6H2,1H3,(H,14,15)/t7-,12?/m1/s1
InChIKeyMRWXRGCLPXNCDX-OJYJAAIMSA-N
MW240.23 g/mol
LogP1.41
Rot. Bonds2

About 2-[(3R)-6-fluoro-1-hydroxy-3-methyl-3,4-dihydroisochromen-1-yl]acetic acid

2-[(3R)-6-fluoro-1-hydroxy-3-methyl-3,4-dihydroisochromen-1-yl]acetic acid (PubChem CID 174262481) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is 2-[(3R)-6-fluoro-1-hydroxy-3-methyl-3,4-dihydroisochromen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-6-fluoro-1-hydroxy-3-methyl-3,4-dihydroisochromen-1-yl]acetic acid
PubChem CID174262481
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Name2-[(3R)-6-fluoro-1-hydroxy-3-methyl-3,4-dihydroisochromen-1-yl]acetic acid
SMILESC[C@@H]1Cc2cc(F)ccc2C(O)(CC(=O)O)O1
InChIInChI=1S/C12H13FO4/c1-7-4-8-5-9(13)2-3-10(8)12(16,17-7)6-11(14)15/h2-3,5,7,16H,4,6H2,1H3,(H,14,15)/t7-,12?/m1/s1
InChIKeyMRWXRGCLPXNCDX-OJYJAAIMSA-N
XLogP1.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-6-fluoro-1-hydroxy-3-methyl-3,4-dihydroisochromen-1-yl]acetic acid?
The IUPAC name of 2-[(3R)-6-fluoro-1-hydroxy-3-methyl-3,4-dihydroisochromen-1-yl]acetic acid (CID 174262481) is 2-[(3R)-6-fluoro-1-hydroxy-3-methyl-3,4-dihydroisochromen-1-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-6-fluoro-1-hydroxy-3-methyl-3,4-dihydroisochromen-1-yl]acetic acid?
The canonical SMILES for 2-[(3R)-6-fluoro-1-hydroxy-3-methyl-3,4-dihydroisochromen-1-yl]acetic acid is C[C@@H]1Cc2cc(F)ccc2C(O)(CC(=O)O)O1.
What is the InChIKey of 2-[(3R)-6-fluoro-1-hydroxy-3-methyl-3,4-dihydroisochromen-1-yl]acetic acid?
The InChIKey is MRWXRGCLPXNCDX-OJYJAAIMSA-N. The full InChI is InChI=1S/C12H13FO4/c1-7-4-8-5-9(13)2-3-10(8)12(16,17-7)6-11(14)15/h2-3,5,7,16H,4,6H2,1H3,(H,14,15)/t7-,12?/m1/s1.
What are the key properties of 2-[(3R)-6-fluoro-1-hydroxy-3-methyl-3,4-dihydroisochromen-1-yl]acetic acid?
2-[(3R)-6-fluoro-1-hydroxy-3-methyl-3,4-dihydroisochromen-1-yl]acetic acid has a molecular weight of 240.23 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-6-fluoro-1-hydroxy-3-methyl-3,4-dihydroisochromen-1-yl]acetic acid is sourced from PubChem (CID 174262481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).