4,8-dihydroxy-3-(2-hydroxypropyl)-3,4-dihydroisochromen-1-one

C12H14O5 — CID 163155632

IUPAC4,8-dihydroxy-3-(2-hydroxypropyl)-3,4-dihydroisochromen-1-one
SMILESCC(O)CC1OC(=O)c2c(O)cccc2C1O
InChIInChI=1S/C12H14O5/c1-6(13)5-9-11(15)7-3-2-4-8(14)10(7)12(16)17-9/h2-4,6,9,11,13-15H,5H2,1H3
InChIKeyOZPPUNAJNKTRIL-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.74
Rot. Bonds2

About 4,8-dihydroxy-3-(2-hydroxypropyl)-3,4-dihydroisochromen-1-one

4,8-dihydroxy-3-(2-hydroxypropyl)-3,4-dihydroisochromen-1-one (PubChem CID 163155632) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4,8-dihydroxy-3-(2-hydroxypropyl)-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name4,8-dihydroxy-3-(2-hydroxypropyl)-3,4-dihydroisochromen-1-one
PubChem CID163155632
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name4,8-dihydroxy-3-(2-hydroxypropyl)-3,4-dihydroisochromen-1-one
SMILESCC(O)CC1OC(=O)c2c(O)cccc2C1O
InChIInChI=1S/C12H14O5/c1-6(13)5-9-11(15)7-3-2-4-8(14)10(7)12(16)17-9/h2-4,6,9,11,13-15H,5H2,1H3
InChIKeyOZPPUNAJNKTRIL-UHFFFAOYSA-N
XLogP0.74
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-but-1-enyl-7-hydroxy-3H-2-benzofuran-1-one
CID 141245869
3-butyl-7-hydroxy-3H-2-benzofuran-1-one
CID 10679779
4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 133052579
(3R,4R)-4,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-6,7-dimethoxy-3,4-dihydroisochromen-1-one
CID 24896701
7-hydroxy-3-[(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 162853443
(3S)-7-hydroxy-3-[(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 162853444
diethyl 2-[(4-hydroxy-3-oxo-1H-2-benzofuran-1-yl)methylidene]propanedioate
CID 175093207
methyl (3S)-4-[(1S,2R)-1,5-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-3-hydroxybutanoate
CID 163129146
8-hydroxy-2-(2-hydroxypropyl)-3,9-dioxabicyclo[4.2.1]nonan-4-one
CID 71345552
7-chloro-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 163069913
2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one
CID 130145201
3-(3-methyl-2-oxobutyl)-3H-benzo[g][2]benzofuran-1-one
CID 171545994

Frequently Asked Questions

What is the IUPAC name of 4,8-dihydroxy-3-(2-hydroxypropyl)-3,4-dihydroisochromen-1-one?
The IUPAC name of 4,8-dihydroxy-3-(2-hydroxypropyl)-3,4-dihydroisochromen-1-one (CID 163155632) is 4,8-dihydroxy-3-(2-hydroxypropyl)-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 4,8-dihydroxy-3-(2-hydroxypropyl)-3,4-dihydroisochromen-1-one?
The canonical SMILES for 4,8-dihydroxy-3-(2-hydroxypropyl)-3,4-dihydroisochromen-1-one is CC(O)CC1OC(=O)c2c(O)cccc2C1O.
What is the InChIKey of 4,8-dihydroxy-3-(2-hydroxypropyl)-3,4-dihydroisochromen-1-one?
The InChIKey is OZPPUNAJNKTRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-6(13)5-9-11(15)7-3-2-4-8(14)10(7)12(16)17-9/h2-4,6,9,11,13-15H,5H2,1H3.
What are the key properties of 4,8-dihydroxy-3-(2-hydroxypropyl)-3,4-dihydroisochromen-1-one?
4,8-dihydroxy-3-(2-hydroxypropyl)-3,4-dihydroisochromen-1-one has a molecular weight of 238.24 g/mol, XLogP of 0.74, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dihydroxy-3-(2-hydroxypropyl)-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 163155632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).