(6-oxo-5-phenyl-2,3-dihydropyran-3-yl)methyl acetate

C14H14O4 — CID 52940781

IUPAC(6-oxo-5-phenyl-2,3-dihydropyran-3-yl)methyl acetate
SMILESCC(=O)OCC1C=C(c2ccccc2)C(=O)OC1
InChIInChI=1S/C14H14O4/c1-10(15)17-8-11-7-13(14(16)18-9-11)12-5-3-2-4-6-12/h2-7,11H,8-9H2,1H3
InChIKeyJPSCXGHJYWZKGU-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.81
Rot. Bonds3

About (6-oxo-5-phenyl-2,3-dihydropyran-3-yl)methyl acetate

(6-oxo-5-phenyl-2,3-dihydropyran-3-yl)methyl acetate (PubChem CID 52940781) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (6-oxo-5-phenyl-2,3-dihydropyran-3-yl)methyl acetate.

Molecular Properties

Compound Name(6-oxo-5-phenyl-2,3-dihydropyran-3-yl)methyl acetate
PubChem CID52940781
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(6-oxo-5-phenyl-2,3-dihydropyran-3-yl)methyl acetate
SMILESCC(=O)OCC1C=C(c2ccccc2)C(=O)OC1
InChIInChI=1S/C14H14O4/c1-10(15)17-8-11-7-13(14(16)18-9-11)12-5-3-2-4-6-12/h2-7,11H,8-9H2,1H3
InChIKeyJPSCXGHJYWZKGU-UHFFFAOYSA-N
XLogP1.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(4-chlorophenyl)-6-oxo-2,3-dihydropyran-3-yl]methyl benzoate
CID 52942480
[(1R)-3-(benzenesulfonyl)-4-oxocyclopent-2-en-1-yl]methyl acetate
CID 11323859
[(3S,6R)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-3-yl]methyl acetate
CID 102245159
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
[5-(acetyloxymethyl)-2-phenyl-1,3,2-dioxaborolan-4-yl]methyl acetate
CID 539935
[(2R,6S)-6-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl acetate
CID 93493280
(2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl acetate
CID 163623507
[1-[iodo(phenyl)methyl]azetidin-3-yl]methyl acetate
CID 70494182
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
[(1S,4R)-4-(aminomethyl)cyclopent-2-en-1-yl]methyl acetate
CID 10877544
[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl acetate
CID 15273291
(7,12-dioxo-2,3-dihydronaphtho[2,3-h][1,4]benzodioxin-2-yl)methyl acetate
CID 71556786

Frequently Asked Questions

What is the IUPAC name of (6-oxo-5-phenyl-2,3-dihydropyran-3-yl)methyl acetate?
The IUPAC name of (6-oxo-5-phenyl-2,3-dihydropyran-3-yl)methyl acetate (CID 52940781) is (6-oxo-5-phenyl-2,3-dihydropyran-3-yl)methyl acetate.
What is the SMILES notation for (6-oxo-5-phenyl-2,3-dihydropyran-3-yl)methyl acetate?
The canonical SMILES for (6-oxo-5-phenyl-2,3-dihydropyran-3-yl)methyl acetate is CC(=O)OCC1C=C(c2ccccc2)C(=O)OC1.
What is the InChIKey of (6-oxo-5-phenyl-2,3-dihydropyran-3-yl)methyl acetate?
The InChIKey is JPSCXGHJYWZKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-10(15)17-8-11-7-13(14(16)18-9-11)12-5-3-2-4-6-12/h2-7,11H,8-9H2,1H3.
What are the key properties of (6-oxo-5-phenyl-2,3-dihydropyran-3-yl)methyl acetate?
(6-oxo-5-phenyl-2,3-dihydropyran-3-yl)methyl acetate has a molecular weight of 246.26 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-5-phenyl-2,3-dihydropyran-3-yl)methyl acetate is sourced from PubChem (CID 52940781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).