(3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) 2,2-dimethylpropanoate

C19H24O4 — CID 545421

IUPAC(3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) 2,2-dimethylpropanoate
SMILESCC1=C(OC(=O)C(C)(C)C)C(C)(C)C(c2ccccc2)OC1=O
InChIInChI=1S/C19H24O4/c1-12-14(23-17(21)18(2,3)4)19(5,6)15(22-16(12)20)13-10-8-7-9-11-13/h7-11,15H,1-6H3
InChIKeyMWPGVKRNZSBZPI-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.17
Rot. Bonds2

About (3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) 2,2-dimethylpropanoate

(3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) 2,2-dimethylpropanoate (PubChem CID 545421) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) 2,2-dimethylpropanoate
PubChem CID545421
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) 2,2-dimethylpropanoate
SMILESCC1=C(OC(=O)C(C)(C)C)C(C)(C)C(c2ccccc2)OC1=O
InChIInChI=1S/C19H24O4/c1-12-14(23-17(21)18(2,3)4)19(5,6)15(22-16(12)20)13-10-8-7-9-11-13/h7-11,15H,1-6H3
InChIKeyMWPGVKRNZSBZPI-UHFFFAOYSA-N
XLogP4.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 61402
1-Phenylpropyl butyrate
CID 61447

Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) 2,2-dimethylpropanoate?
The IUPAC name of (3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) 2,2-dimethylpropanoate (CID 545421) is (3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) 2,2-dimethylpropanoate is CC1=C(OC(=O)C(C)(C)C)C(C)(C)C(c2ccccc2)OC1=O.
What is the InChIKey of (3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) 2,2-dimethylpropanoate?
The InChIKey is MWPGVKRNZSBZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-12-14(23-17(21)18(2,3)4)19(5,6)15(22-16(12)20)13-10-8-7-9-11-13/h7-11,15H,1-6H3.
What are the key properties of (3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) 2,2-dimethylpropanoate?
(3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) 2,2-dimethylpropanoate has a molecular weight of 316.40 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 545421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).