7-acetyl-5-[(1S)-1-hydroxyethyl]-3,4-dihydroisochromen-1-one

C13H14O4 — CID 53483971

IUPAC7-acetyl-5-[(1S)-1-hydroxyethyl]-3,4-dihydroisochromen-1-one
SMILESCC(=O)c1cc2c(c([C@H](C)O)c1)CCOC2=O
InChIInChI=1S/C13H14O4/c1-7(14)9-5-11(8(2)15)10-3-4-17-13(16)12(10)6-9/h5-6,8,15H,3-4H2,1-2H3/t8-/m0/s1
InChIKeyDGTOBGOQSPGHCS-QMMMGPOBSA-N
MW234.25 g/mol
LogP1.66
Rot. Bonds2

About 7-acetyl-5-[(1S)-1-hydroxyethyl]-3,4-dihydroisochromen-1-one

7-acetyl-5-[(1S)-1-hydroxyethyl]-3,4-dihydroisochromen-1-one (PubChem CID 53483971) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 7-acetyl-5-[(1S)-1-hydroxyethyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name7-acetyl-5-[(1S)-1-hydroxyethyl]-3,4-dihydroisochromen-1-one
PubChem CID53483971
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name7-acetyl-5-[(1S)-1-hydroxyethyl]-3,4-dihydroisochromen-1-one
SMILESCC(=O)c1cc2c(c([C@H](C)O)c1)CCOC2=O
InChIInChI=1S/C13H14O4/c1-7(14)9-5-11(8(2)15)10-3-4-17-13(16)12(10)6-9/h5-6,8,15H,3-4H2,1-2H3/t8-/m0/s1
InChIKeyDGTOBGOQSPGHCS-QMMMGPOBSA-N
XLogP1.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-5-[(1S)-1-hydroxyethyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of 7-acetyl-5-[(1S)-1-hydroxyethyl]-3,4-dihydroisochromen-1-one (CID 53483971) is 7-acetyl-5-[(1S)-1-hydroxyethyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 7-acetyl-5-[(1S)-1-hydroxyethyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 7-acetyl-5-[(1S)-1-hydroxyethyl]-3,4-dihydroisochromen-1-one is CC(=O)c1cc2c(c([C@H](C)O)c1)CCOC2=O.
What is the InChIKey of 7-acetyl-5-[(1S)-1-hydroxyethyl]-3,4-dihydroisochromen-1-one?
The InChIKey is DGTOBGOQSPGHCS-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14O4/c1-7(14)9-5-11(8(2)15)10-3-4-17-13(16)12(10)6-9/h5-6,8,15H,3-4H2,1-2H3/t8-/m0/s1.
What are the key properties of 7-acetyl-5-[(1S)-1-hydroxyethyl]-3,4-dihydroisochromen-1-one?
7-acetyl-5-[(1S)-1-hydroxyethyl]-3,4-dihydroisochromen-1-one has a molecular weight of 234.25 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-5-[(1S)-1-hydroxyethyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 53483971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).