6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one

C12H10O5 — CID 102304306

IUPAC6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one
SMILESCC(=O)Cc1cc2cc(O)cc(O)c2c(=O)o1
InChIInChI=1S/C12H10O5/c1-6(13)2-9-4-7-3-8(14)5-10(15)11(7)12(16)17-9/h3-5,14-15H,2H2,1H3
InChIKeyASXQQFFJWJUYLO-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.34
Rot. Bonds2

About 6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one

6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one (PubChem CID 102304306) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is 6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one.

Molecular Properties

Compound Name6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one
PubChem CID102304306
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one
SMILESCC(=O)Cc1cc2cc(O)cc(O)c2c(=O)o1
InChIInChI=1S/C12H10O5/c1-6(13)2-9-4-7-3-8(14)5-10(15)11(7)12(16)17-9/h3-5,14-15H,2H2,1H3
InChIKeyASXQQFFJWJUYLO-UHFFFAOYSA-N
XLogP1.34
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-2,3-dihydroxypropyl]-6,8-dihydroxyisochromen-1-one
CID 24882464
3-[(2R,4R)-2,4-dihydroxypentyl]-6,8-dihydroxyisochromen-1-one
CID 72947237
3-(2-chloro-3,4-dihydroxypentyl)-6,8-dihydroxyisochromen-1-one
CID 146116190
6,8-dihydroxy-3-[[(1S,3S)-3-methylcyclohexyl]methyl]isochromen-1-one
CID 146018251
8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one
CID 45359353
S-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate
CID 139606258
8-hydroxy-3-(hydroxymethyl)-6-(114C)methoxyisochromen-1-one
CID 10376324
8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one
CID 38356110
1-(4-hydroxy-6-oxopyran-2-yl)pentane-2,4-dione
CID 131860326
8-hydroxy-6-methoxy-3-(3-oxobutan-2-yl)isochromen-1-one
CID 20609319
7-hydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)chromen-4-one
CID 10824421
6,8-dihydroxy-3-(hydroxymethyl)-4-methylisochromen-1-one
CID 59053402

Frequently Asked Questions

What is the IUPAC name of 6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one?
The IUPAC name of 6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one (CID 102304306) is 6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one.
What is the SMILES notation for 6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one?
The canonical SMILES for 6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one is CC(=O)Cc1cc2cc(O)cc(O)c2c(=O)o1.
What is the InChIKey of 6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one?
The InChIKey is ASXQQFFJWJUYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c1-6(13)2-9-4-7-3-8(14)5-10(15)11(7)12(16)17-9/h3-5,14-15H,2H2,1H3.
What are the key properties of 6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one?
6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one has a molecular weight of 234.21 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one is sourced from PubChem (CID 102304306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).