3-[(S)-hydroxy(phenyl)methyl]isochromen-1-one

C16H12O3 — CID 25058355

IUPAC3-[(S)-hydroxy(phenyl)methyl]isochromen-1-one
SMILESO=c1oc([C@@H](O)c2ccccc2)cc2ccccc12
InChIInChI=1S/C16H12O3/c17-15(11-6-2-1-3-7-11)14-10-12-8-4-5-9-13(12)16(18)19-14/h1-10,15,17H/t15-/m0/s1
InChIKeyQVIWFAZQVABKEK-HNNXBMFYSA-N
MW252.27 g/mol
LogP2.87
Rot. Bonds2

About 3-[(S)-hydroxy(phenyl)methyl]isochromen-1-one

3-[(S)-hydroxy(phenyl)methyl]isochromen-1-one (PubChem CID 25058355) has the molecular formula C16H12O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[(S)-hydroxy(phenyl)methyl]isochromen-1-one.

Molecular Properties

Compound Name3-[(S)-hydroxy(phenyl)methyl]isochromen-1-one
PubChem CID25058355
Molecular FormulaC16H12O3
Molecular Weight252.27 g/mol
Exact Mass252.08
IUPAC Name3-[(S)-hydroxy(phenyl)methyl]isochromen-1-one
SMILESO=c1oc([C@@H](O)c2ccccc2)cc2ccccc12
InChIInChI=1S/C16H12O3/c17-15(11-6-2-1-3-7-11)14-10-12-8-4-5-9-13(12)16(18)19-14/h1-10,15,17H/t15-/m0/s1
InChIKeyQVIWFAZQVABKEK-HNNXBMFYSA-N
XLogP2.87
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-hydroxy(phenyl)methyl]isochromen-1-one?
The IUPAC name of 3-[(S)-hydroxy(phenyl)methyl]isochromen-1-one (CID 25058355) is 3-[(S)-hydroxy(phenyl)methyl]isochromen-1-one.
What is the SMILES notation for 3-[(S)-hydroxy(phenyl)methyl]isochromen-1-one?
The canonical SMILES for 3-[(S)-hydroxy(phenyl)methyl]isochromen-1-one is O=c1oc([C@@H](O)c2ccccc2)cc2ccccc12.
What is the InChIKey of 3-[(S)-hydroxy(phenyl)methyl]isochromen-1-one?
The InChIKey is QVIWFAZQVABKEK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H12O3/c17-15(11-6-2-1-3-7-11)14-10-12-8-4-5-9-13(12)16(18)19-14/h1-10,15,17H/t15-/m0/s1.
What are the key properties of 3-[(S)-hydroxy(phenyl)methyl]isochromen-1-one?
3-[(S)-hydroxy(phenyl)methyl]isochromen-1-one has a molecular weight of 252.27 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-hydroxy(phenyl)methyl]isochromen-1-one is sourced from PubChem (CID 25058355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).