3-[(2R)-2,3-dihydroxypropyl]-6,8-dihydroxyisochromen-1-one

C12H12O6 — CID 24882464

IUPAC3-[(2R)-2,3-dihydroxypropyl]-6,8-dihydroxyisochromen-1-one
SMILESO=c1oc(C[C@@H](O)CO)cc2cc(O)cc(O)c12
InChIInChI=1S/C12H12O6/c13-5-8(15)3-9-2-6-1-7(14)4-10(16)11(6)12(17)18-9/h1-2,4,8,13-16H,3,5H2/t8-/m1/s1
InChIKeyVILYFHCPBMAWFN-MRVPVSSYSA-N
MW252.22 g/mol
LogP0.10
Rot. Bonds3

About 3-[(2R)-2,3-dihydroxypropyl]-6,8-dihydroxyisochromen-1-one

3-[(2R)-2,3-dihydroxypropyl]-6,8-dihydroxyisochromen-1-one (PubChem CID 24882464) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 3-[(2R)-2,3-dihydroxypropyl]-6,8-dihydroxyisochromen-1-one.

Molecular Properties

Compound Name3-[(2R)-2,3-dihydroxypropyl]-6,8-dihydroxyisochromen-1-one
PubChem CID24882464
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name3-[(2R)-2,3-dihydroxypropyl]-6,8-dihydroxyisochromen-1-one
SMILESO=c1oc(C[C@@H](O)CO)cc2cc(O)cc(O)c12
InChIInChI=1S/C12H12O6/c13-5-8(15)3-9-2-6-1-7(14)4-10(16)11(6)12(17)18-9/h1-2,4,8,13-16H,3,5H2/t8-/m1/s1
InChIKeyVILYFHCPBMAWFN-MRVPVSSYSA-N
XLogP0.10
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2-oxopropyl)isochromen-1-one
CID 102304306
8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one
CID 45359353
8-hydroxy-3-(hydroxymethyl)-6-(114C)methoxyisochromen-1-one
CID 10376324
6,8-dihydroxy-3-[[(1S,3S)-3-methylcyclohexyl]methyl]isochromen-1-one
CID 146018251
2-(2,3-dihydroxypropyl)-6-methylpyran-4-one
CID 151846756
6,8-dihydroxy-3-(hydroxymethyl)-4-methylisochromen-1-one
CID 59053402
S-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate
CID 139606258
8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one
CID 38356110
3-[(2S)-2-hydroxypropyl]isochromen-1-one
CID 25058370
3-bromo-4-hydroxy-6-(2-methylpropyl)pyran-2-one
CID 86025202

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2,3-dihydroxypropyl]-6,8-dihydroxyisochromen-1-one?
The IUPAC name of 3-[(2R)-2,3-dihydroxypropyl]-6,8-dihydroxyisochromen-1-one (CID 24882464) is 3-[(2R)-2,3-dihydroxypropyl]-6,8-dihydroxyisochromen-1-one.
What is the SMILES notation for 3-[(2R)-2,3-dihydroxypropyl]-6,8-dihydroxyisochromen-1-one?
The canonical SMILES for 3-[(2R)-2,3-dihydroxypropyl]-6,8-dihydroxyisochromen-1-one is O=c1oc(C[C@@H](O)CO)cc2cc(O)cc(O)c12.
What is the InChIKey of 3-[(2R)-2,3-dihydroxypropyl]-6,8-dihydroxyisochromen-1-one?
The InChIKey is VILYFHCPBMAWFN-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H12O6/c13-5-8(15)3-9-2-6-1-7(14)4-10(16)11(6)12(17)18-9/h1-2,4,8,13-16H,3,5H2/t8-/m1/s1.
What are the key properties of 3-[(2R)-2,3-dihydroxypropyl]-6,8-dihydroxyisochromen-1-one?
3-[(2R)-2,3-dihydroxypropyl]-6,8-dihydroxyisochromen-1-one has a molecular weight of 252.22 g/mol, XLogP of 0.10, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2,3-dihydroxypropyl]-6,8-dihydroxyisochromen-1-one is sourced from PubChem (CID 24882464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).