(2R)-2-(7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoic acid

C12H12O6 — CID 166624717

IUPAC(2R)-2-(7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoic acid
SMILESC[C@@H](C(=O)O)C1Cc2ccc(O)c(O)c2C(=O)O1
InChIInChI=1S/C12H12O6/c1-5(11(15)16)8-4-6-2-3-7(13)10(14)9(6)12(17)18-8/h2-3,5,8,13-14H,4H2,1H3,(H,15,16)/t5-,8?/m1/s1
InChIKeyIGDCZUUGXSDKSG-RUQIKYNFSA-N
MW252.22 g/mol
LogP0.90
Rot. Bonds2

About (2R)-2-(7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoic acid

(2R)-2-(7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoic acid (PubChem CID 166624717) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is (2R)-2-(7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoic acid
PubChem CID166624717
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name(2R)-2-(7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoic acid
SMILESC[C@@H](C(=O)O)C1Cc2ccc(O)c(O)c2C(=O)O1
InChIInChI=1S/C12H12O6/c1-5(11(15)16)8-4-6-2-3-7(13)10(14)9(6)12(17)18-8/h2-3,5,8,13-14H,4H2,1H3,(H,15,16)/t5-,8?/m1/s1
InChIKeyIGDCZUUGXSDKSG-RUQIKYNFSA-N
XLogP0.90
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoic acid?
The IUPAC name of (2R)-2-(7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoic acid (CID 166624717) is (2R)-2-(7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-(7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoic acid is C[C@@H](C(=O)O)C1Cc2ccc(O)c(O)c2C(=O)O1.
What is the InChIKey of (2R)-2-(7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoic acid?
The InChIKey is IGDCZUUGXSDKSG-RUQIKYNFSA-N. The full InChI is InChI=1S/C12H12O6/c1-5(11(15)16)8-4-6-2-3-7(13)10(14)9(6)12(17)18-8/h2-3,5,8,13-14H,4H2,1H3,(H,15,16)/t5-,8?/m1/s1.
What are the key properties of (2R)-2-(7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoic acid?
(2R)-2-(7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoic acid has a molecular weight of 252.22 g/mol, XLogP of 0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoic acid is sourced from PubChem (CID 166624717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).