[(3S,4S)-1-oxo-3-phenyl-3,4-dihydroisochromen-4-yl] acetate

C17H14O4 — CID 57331974

IUPAC[(3S,4S)-1-oxo-3-phenyl-3,4-dihydroisochromen-4-yl] acetate
SMILESCC(=O)O[C@H]1c2ccccc2C(=O)O[C@H]1c1ccccc1
InChIInChI=1S/C17H14O4/c1-11(18)20-16-13-9-5-6-10-14(13)17(19)21-15(16)12-7-3-2-4-8-12/h2-10,15-16H,1H3/t15-,16-/m0/s1
InChIKeyYLLIOBBUFYRKSW-HOTGVXAUSA-N
MW282.30 g/mol
LogP3.20
Rot. Bonds2

About [(3S,4S)-1-oxo-3-phenyl-3,4-dihydroisochromen-4-yl] acetate

[(3S,4S)-1-oxo-3-phenyl-3,4-dihydroisochromen-4-yl] acetate (PubChem CID 57331974) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is [(3S,4S)-1-oxo-3-phenyl-3,4-dihydroisochromen-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-1-oxo-3-phenyl-3,4-dihydroisochromen-4-yl] acetate
PubChem CID57331974
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name[(3S,4S)-1-oxo-3-phenyl-3,4-dihydroisochromen-4-yl] acetate
SMILESCC(=O)O[C@H]1c2ccccc2C(=O)O[C@H]1c1ccccc1
InChIInChI=1S/C17H14O4/c1-11(18)20-16-13-9-5-6-10-14(13)17(19)21-15(16)12-7-3-2-4-8-12/h2-10,15-16H,1H3/t15-,16-/m0/s1
InChIKeyYLLIOBBUFYRKSW-HOTGVXAUSA-N
XLogP3.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-oxo-3-phenyl-3,4-dihydroisochromen-4-yl] acetate?
The IUPAC name of [(3S,4S)-1-oxo-3-phenyl-3,4-dihydroisochromen-4-yl] acetate (CID 57331974) is [(3S,4S)-1-oxo-3-phenyl-3,4-dihydroisochromen-4-yl] acetate.
What is the SMILES notation for [(3S,4S)-1-oxo-3-phenyl-3,4-dihydroisochromen-4-yl] acetate?
The canonical SMILES for [(3S,4S)-1-oxo-3-phenyl-3,4-dihydroisochromen-4-yl] acetate is CC(=O)O[C@H]1c2ccccc2C(=O)O[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4S)-1-oxo-3-phenyl-3,4-dihydroisochromen-4-yl] acetate?
The InChIKey is YLLIOBBUFYRKSW-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H14O4/c1-11(18)20-16-13-9-5-6-10-14(13)17(19)21-15(16)12-7-3-2-4-8-12/h2-10,15-16H,1H3/t15-,16-/m0/s1.
What are the key properties of [(3S,4S)-1-oxo-3-phenyl-3,4-dihydroisochromen-4-yl] acetate?
[(3S,4S)-1-oxo-3-phenyl-3,4-dihydroisochromen-4-yl] acetate has a molecular weight of 282.30 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-oxo-3-phenyl-3,4-dihydroisochromen-4-yl] acetate is sourced from PubChem (CID 57331974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).