2-[(1S)-1-[(2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]ethyl]-6-ethyl-3,5-dimethylpyran-4-one

C18H24O4 — CID 134838368

IUPAC2-[(1S)-1-[(2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]ethyl]-6-ethyl-3,5-dimethylpyran-4-one
SMILESCCc1oc([C@@H](C)[C@H]2OC=C(C)C(=O)[C@H]2C)c(C)c(=O)c1C
InChIInChI=1S/C18H24O4/c1-7-14-10(3)16(20)12(5)18(22-14)13(6)17-11(4)15(19)9(2)8-21-17/h8,11,13,17H,7H2,1-6H3/t11-,13+,17+/m1/s1
InChIKeyMWHGZIIYSWMBCT-ZUCKAHLUSA-N
MW304.39 g/mol
LogP3.43
Rot. Bonds3

About 2-[(1S)-1-[(2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]ethyl]-6-ethyl-3,5-dimethylpyran-4-one

2-[(1S)-1-[(2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]ethyl]-6-ethyl-3,5-dimethylpyran-4-one (PubChem CID 134838368) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[(1S)-1-[(2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]ethyl]-6-ethyl-3,5-dimethylpyran-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]ethyl]-6-ethyl-3,5-dimethylpyran-4-one
PubChem CID134838368
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name2-[(1S)-1-[(2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]ethyl]-6-ethyl-3,5-dimethylpyran-4-one
SMILESCCc1oc([C@@H](C)[C@H]2OC=C(C)C(=O)[C@H]2C)c(C)c(=O)c1C
InChIInChI=1S/C18H24O4/c1-7-14-10(3)16(20)12(5)18(22-14)13(6)17-11(4)15(19)9(2)8-21-17/h8,11,13,17H,7H2,1-6H3/t11-,13+,17+/m1/s1
InChIKeyMWHGZIIYSWMBCT-ZUCKAHLUSA-N
XLogP3.43
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]ethyl]-6-ethyl-3,5-dimethylpyran-4-one?
The IUPAC name of 2-[(1S)-1-[(2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]ethyl]-6-ethyl-3,5-dimethylpyran-4-one (CID 134838368) is 2-[(1S)-1-[(2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]ethyl]-6-ethyl-3,5-dimethylpyran-4-one.
What is the SMILES notation for 2-[(1S)-1-[(2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]ethyl]-6-ethyl-3,5-dimethylpyran-4-one?
The canonical SMILES for 2-[(1S)-1-[(2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]ethyl]-6-ethyl-3,5-dimethylpyran-4-one is CCc1oc([C@@H](C)[C@H]2OC=C(C)C(=O)[C@H]2C)c(C)c(=O)c1C.
What is the InChIKey of 2-[(1S)-1-[(2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]ethyl]-6-ethyl-3,5-dimethylpyran-4-one?
The InChIKey is MWHGZIIYSWMBCT-ZUCKAHLUSA-N. The full InChI is InChI=1S/C18H24O4/c1-7-14-10(3)16(20)12(5)18(22-14)13(6)17-11(4)15(19)9(2)8-21-17/h8,11,13,17H,7H2,1-6H3/t11-,13+,17+/m1/s1.
What are the key properties of 2-[(1S)-1-[(2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]ethyl]-6-ethyl-3,5-dimethylpyran-4-one?
2-[(1S)-1-[(2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]ethyl]-6-ethyl-3,5-dimethylpyran-4-one has a molecular weight of 304.39 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]ethyl]-6-ethyl-3,5-dimethylpyran-4-one is sourced from PubChem (CID 134838368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).