4-hydroxy-2-(2-methylpropyl)-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one

C21H30O3 — CID 142653653

IUPAC4-hydroxy-2-(2-methylpropyl)-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one
SMILESCCCC1(CC(C)C)CC(O)=C(C(CC)c2ccccc2)C(=O)O1
InChIInChI=1S/C21H30O3/c1-5-12-21(13-15(3)4)14-18(22)19(20(23)24-21)17(6-2)16-10-8-7-9-11-16/h7-11,15,17,22H,5-6,12-14H2,1-4H3
InChIKeyZCZXSMCMPVCZOM-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.52
Rot. Bonds7

About 4-hydroxy-2-(2-methylpropyl)-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one

4-hydroxy-2-(2-methylpropyl)-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one (PubChem CID 142653653) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 4-hydroxy-2-(2-methylpropyl)-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(2-methylpropyl)-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one
PubChem CID142653653
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name4-hydroxy-2-(2-methylpropyl)-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one
SMILESCCCC1(CC(C)C)CC(O)=C(C(CC)c2ccccc2)C(=O)O1
InChIInChI=1S/C21H30O3/c1-5-12-21(13-15(3)4)14-18(22)19(20(23)24-21)17(6-2)16-10-8-7-9-11-16/h7-11,15,17,22H,5-6,12-14H2,1-4H3
InChIKeyZCZXSMCMPVCZOM-UHFFFAOYSA-N
XLogP5.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-2,2-bis(2-methylpropyl)-5-(1-phenylpropyl)-3H-pyran-6-one
CID 54690998
(2S)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
CID 59928452
N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]methanesulfonamide
CID 59928682
2-[2-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]benzenesulfonamide
CID 67675771
5-(1,3-diphenylpropyl)-4-hydroxy-2,2-bis(2-phenylethyl)-3H-pyran-6-one
CID 54720589
3-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide
CID 139753011
5-amino-N-[3-[(1S)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide
CID 70081353
N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenylbenzenesulfonamide
CID 67675773
N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-8-sulfonamide
CID 54688872
4-cyano-N-[3-[2-[5-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]propyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-2-yl]ethyl]phenyl]benzenesulfonamide
CID 54721256
5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-2-phenyl-1,3-thiazole-4-sulfonamide
CID 67675005
N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]pyrimidine-2-sulfonamide
CID 70080814

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(2-methylpropyl)-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-2-(2-methylpropyl)-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one (CID 142653653) is 4-hydroxy-2-(2-methylpropyl)-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-2-(2-methylpropyl)-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-2-(2-methylpropyl)-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one is CCCC1(CC(C)C)CC(O)=C(C(CC)c2ccccc2)C(=O)O1.
What is the InChIKey of 4-hydroxy-2-(2-methylpropyl)-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one?
The InChIKey is ZCZXSMCMPVCZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-5-12-21(13-15(3)4)14-18(22)19(20(23)24-21)17(6-2)16-10-8-7-9-11-16/h7-11,15,17,22H,5-6,12-14H2,1-4H3.
What are the key properties of 4-hydroxy-2-(2-methylpropyl)-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one?
4-hydroxy-2-(2-methylpropyl)-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one has a molecular weight of 330.47 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(2-methylpropyl)-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one is sourced from PubChem (CID 142653653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).