3-[(2S)-2-hydroxypropyl]isochromen-1-one

C12H12O3 — CID 25058370

IUPAC3-[(2S)-2-hydroxypropyl]isochromen-1-one
SMILESC[C@H](O)Cc1cc2ccccc2c(=O)o1
InChIInChI=1S/C12H12O3/c1-8(13)6-10-7-9-4-2-3-5-11(9)12(14)15-10/h2-5,7-8,13H,6H2,1H3/t8-/m0/s1
InChIKeyQCUMKANKOOLDFO-QMMMGPOBSA-N
MW204.22 g/mol
LogP1.72
Rot. Bonds2

About 3-[(2S)-2-hydroxypropyl]isochromen-1-one

3-[(2S)-2-hydroxypropyl]isochromen-1-one (PubChem CID 25058370) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxypropyl]isochromen-1-one.

Molecular Properties

Compound Name3-[(2S)-2-hydroxypropyl]isochromen-1-one
PubChem CID25058370
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name3-[(2S)-2-hydroxypropyl]isochromen-1-one
SMILESC[C@H](O)Cc1cc2ccccc2c(=O)o1
InChIInChI=1S/C12H12O3/c1-8(13)6-10-7-9-4-2-3-5-11(9)12(14)15-10/h2-5,7-8,13H,6H2,1H3/t8-/m0/s1
InChIKeyQCUMKANKOOLDFO-QMMMGPOBSA-N
XLogP1.72
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxypropyl]isochromen-1-one?
The IUPAC name of 3-[(2S)-2-hydroxypropyl]isochromen-1-one (CID 25058370) is 3-[(2S)-2-hydroxypropyl]isochromen-1-one.
What is the SMILES notation for 3-[(2S)-2-hydroxypropyl]isochromen-1-one?
The canonical SMILES for 3-[(2S)-2-hydroxypropyl]isochromen-1-one is C[C@H](O)Cc1cc2ccccc2c(=O)o1.
What is the InChIKey of 3-[(2S)-2-hydroxypropyl]isochromen-1-one?
The InChIKey is QCUMKANKOOLDFO-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12O3/c1-8(13)6-10-7-9-4-2-3-5-11(9)12(14)15-10/h2-5,7-8,13H,6H2,1H3/t8-/m0/s1.
What are the key properties of 3-[(2S)-2-hydroxypropyl]isochromen-1-one?
3-[(2S)-2-hydroxypropyl]isochromen-1-one has a molecular weight of 204.22 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-hydroxypropyl]isochromen-1-one is sourced from PubChem (CID 25058370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).