3a-acetyl-3-(4-methoxyphenyl)-3,6-dihydro-1H-furo[3,4-c]pyran-4-one

C16H16O5 — CID 71572067

IUPAC3a-acetyl-3-(4-methoxyphenyl)-3,6-dihydro-1H-furo[3,4-c]pyran-4-one
SMILESCOc1ccc(C2OCC3=CCOC(=O)C32C(C)=O)cc1
InChIInChI=1S/C16H16O5/c1-10(17)16-12(7-8-20-15(16)18)9-21-14(16)11-3-5-13(19-2)6-4-11/h3-7,14H,8-9H2,1-2H3
InChIKeyQIFYTFHXXWADBP-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.83
Rot. Bonds3

About 3a-acetyl-3-(4-methoxyphenyl)-3,6-dihydro-1H-furo[3,4-c]pyran-4-one

3a-acetyl-3-(4-methoxyphenyl)-3,6-dihydro-1H-furo[3,4-c]pyran-4-one (PubChem CID 71572067) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3a-acetyl-3-(4-methoxyphenyl)-3,6-dihydro-1H-furo[3,4-c]pyran-4-one.

Molecular Properties

Compound Name3a-acetyl-3-(4-methoxyphenyl)-3,6-dihydro-1H-furo[3,4-c]pyran-4-one
PubChem CID71572067
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name3a-acetyl-3-(4-methoxyphenyl)-3,6-dihydro-1H-furo[3,4-c]pyran-4-one
SMILESCOc1ccc(C2OCC3=CCOC(=O)C32C(C)=O)cc1
InChIInChI=1S/C16H16O5/c1-10(17)16-12(7-8-20-15(16)18)9-21-14(16)11-3-5-13(19-2)6-4-11/h3-7,14H,8-9H2,1-2H3
InChIKeyQIFYTFHXXWADBP-UHFFFAOYSA-N
XLogP1.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-nitrophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
CID 54587559
(6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione
CID 723175
(3R,4R)-4-(4-methoxyphenyl)-2-oxooxolane-3-carboxylic acid
CID 124842580
1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone
CID 11031862
2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 13478629
2-(4-methoxyphenyl)-5-methylidene-1,3-dioxane
CID 18704700
[(1S,8R,8aR)-8-(4-methoxyphenyl)-4-oxo-8,8a-dihydro-1H-isochromen-1-yl] acetate
CID 102292488
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
4-bromo-3-iodo-2-(4-methoxyphenyl)-2,5-dihydrofuran
CID 46915109
3,3,4,4-tetrafluoro-2-(4-methoxyphenyl)-2H-pyran
CID 177425365
(2R)-2-(4-methoxyphenyl)-3,6-dihydro-2H-pyran
CID 100966356
2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
CID 174158364

Frequently Asked Questions

What is the IUPAC name of 3a-acetyl-3-(4-methoxyphenyl)-3,6-dihydro-1H-furo[3,4-c]pyran-4-one?
The IUPAC name of 3a-acetyl-3-(4-methoxyphenyl)-3,6-dihydro-1H-furo[3,4-c]pyran-4-one (CID 71572067) is 3a-acetyl-3-(4-methoxyphenyl)-3,6-dihydro-1H-furo[3,4-c]pyran-4-one.
What is the SMILES notation for 3a-acetyl-3-(4-methoxyphenyl)-3,6-dihydro-1H-furo[3,4-c]pyran-4-one?
The canonical SMILES for 3a-acetyl-3-(4-methoxyphenyl)-3,6-dihydro-1H-furo[3,4-c]pyran-4-one is COc1ccc(C2OCC3=CCOC(=O)C32C(C)=O)cc1.
What is the InChIKey of 3a-acetyl-3-(4-methoxyphenyl)-3,6-dihydro-1H-furo[3,4-c]pyran-4-one?
The InChIKey is QIFYTFHXXWADBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-10(17)16-12(7-8-20-15(16)18)9-21-14(16)11-3-5-13(19-2)6-4-11/h3-7,14H,8-9H2,1-2H3.
What are the key properties of 3a-acetyl-3-(4-methoxyphenyl)-3,6-dihydro-1H-furo[3,4-c]pyran-4-one?
3a-acetyl-3-(4-methoxyphenyl)-3,6-dihydro-1H-furo[3,4-c]pyran-4-one has a molecular weight of 288.30 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-acetyl-3-(4-methoxyphenyl)-3,6-dihydro-1H-furo[3,4-c]pyran-4-one is sourced from PubChem (CID 71572067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).