5-[(1S)-1-hydroxy-3-oxobutyl]-3,4-dihydroisochromen-1-one

C13H14O4 — CID 53494394

IUPAC5-[(1S)-1-hydroxy-3-oxobutyl]-3,4-dihydroisochromen-1-one
SMILESCC(=O)C[C@H](O)c1cccc2c1CCOC2=O
InChIInChI=1S/C13H14O4/c1-8(14)7-12(15)10-3-2-4-11-9(10)5-6-17-13(11)16/h2-4,12,15H,5-7H2,1H3/t12-/m0/s1
InChIKeyJUHKDTASENLCRJ-LBPRGKRZSA-N
MW234.25 g/mol
LogP1.41
Rot. Bonds3

About 5-[(1S)-1-hydroxy-3-oxobutyl]-3,4-dihydroisochromen-1-one

5-[(1S)-1-hydroxy-3-oxobutyl]-3,4-dihydroisochromen-1-one (PubChem CID 53494394) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-[(1S)-1-hydroxy-3-oxobutyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name5-[(1S)-1-hydroxy-3-oxobutyl]-3,4-dihydroisochromen-1-one
PubChem CID53494394
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name5-[(1S)-1-hydroxy-3-oxobutyl]-3,4-dihydroisochromen-1-one
SMILESCC(=O)C[C@H](O)c1cccc2c1CCOC2=O
InChIInChI=1S/C13H14O4/c1-8(14)7-12(15)10-3-2-4-11-9(10)5-6-17-13(11)16/h2-4,12,15H,5-7H2,1H3/t12-/m0/s1
InChIKeyJUHKDTASENLCRJ-LBPRGKRZSA-N
XLogP1.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-hydroxy-3-oxobutyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of 5-[(1S)-1-hydroxy-3-oxobutyl]-3,4-dihydroisochromen-1-one (CID 53494394) is 5-[(1S)-1-hydroxy-3-oxobutyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 5-[(1S)-1-hydroxy-3-oxobutyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 5-[(1S)-1-hydroxy-3-oxobutyl]-3,4-dihydroisochromen-1-one is CC(=O)C[C@H](O)c1cccc2c1CCOC2=O.
What is the InChIKey of 5-[(1S)-1-hydroxy-3-oxobutyl]-3,4-dihydroisochromen-1-one?
The InChIKey is JUHKDTASENLCRJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14O4/c1-8(14)7-12(15)10-3-2-4-11-9(10)5-6-17-13(11)16/h2-4,12,15H,5-7H2,1H3/t12-/m0/s1.
What are the key properties of 5-[(1S)-1-hydroxy-3-oxobutyl]-3,4-dihydroisochromen-1-one?
5-[(1S)-1-hydroxy-3-oxobutyl]-3,4-dihydroisochromen-1-one has a molecular weight of 234.25 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-hydroxy-3-oxobutyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 53494394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).