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

C22H32O3 — CID 54690998

IUPAC4-hydroxy-2,2-bis(2-methylpropyl)-5-(1-phenylpropyl)-3H-pyran-6-one
SMILESCCC(C1=C(O)CC(CC(C)C)(CC(C)C)OC1=O)c1ccccc1
InChIInChI=1S/C22H32O3/c1-6-18(17-10-8-7-9-11-17)20-19(23)14-22(12-15(2)3,13-16(4)5)25-21(20)24/h7-11,15-16,18,23H,6,12-14H2,1-5H3
InChIKeyYFBYBYOQWHPWTI-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.77
Rot. Bonds7

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

4-hydroxy-2,2-bis(2-methylpropyl)-5-(1-phenylpropyl)-3H-pyran-6-one (PubChem CID 54690998) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 4-hydroxy-2,2-bis(2-methylpropyl)-5-(1-phenylpropyl)-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-2,2-bis(2-methylpropyl)-5-(1-phenylpropyl)-3H-pyran-6-one
PubChem CID54690998
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name4-hydroxy-2,2-bis(2-methylpropyl)-5-(1-phenylpropyl)-3H-pyran-6-one
SMILESCCC(C1=C(O)CC(CC(C)C)(CC(C)C)OC1=O)c1ccccc1
InChIInChI=1S/C22H32O3/c1-6-18(17-10-8-7-9-11-17)20-19(23)14-22(12-15(2)3,13-16(4)5)25-21(20)24/h7-11,15-16,18,23H,6,12-14H2,1-5H3
InChIKeyYFBYBYOQWHPWTI-UHFFFAOYSA-N
XLogP5.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-2-(2-methylpropyl)-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one
CID 142653653
5-(1,3-diphenylpropyl)-4-hydroxy-2,2-bis(2-phenylethyl)-3H-pyran-6-one
CID 54720589
(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
N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]pyrimidine-2-sulfonamide
CID 70080814
2-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1,3-thiazole-4-sulfonamide
CID 67674694
2-[2-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]benzenesulfonamide
CID 67675771
3-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide
CID 139753011
(2R)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-prop-1-ynyl-3H-pyran-6-one
CID 54707617
5-amino-N-[3-[(1S)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide
CID 70081353
9-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-7,8-dihydropurine-6-sulfonamide
CID 67674976
N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenylbenzenesulfonamide
CID 67675773

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,2-bis(2-methylpropyl)-5-(1-phenylpropyl)-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-2,2-bis(2-methylpropyl)-5-(1-phenylpropyl)-3H-pyran-6-one (CID 54690998) is 4-hydroxy-2,2-bis(2-methylpropyl)-5-(1-phenylpropyl)-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-2,2-bis(2-methylpropyl)-5-(1-phenylpropyl)-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-2,2-bis(2-methylpropyl)-5-(1-phenylpropyl)-3H-pyran-6-one is CCC(C1=C(O)CC(CC(C)C)(CC(C)C)OC1=O)c1ccccc1.
What is the InChIKey of 4-hydroxy-2,2-bis(2-methylpropyl)-5-(1-phenylpropyl)-3H-pyran-6-one?
The InChIKey is YFBYBYOQWHPWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-6-18(17-10-8-7-9-11-17)20-19(23)14-22(12-15(2)3,13-16(4)5)25-21(20)24/h7-11,15-16,18,23H,6,12-14H2,1-5H3.
What are the key properties of 4-hydroxy-2,2-bis(2-methylpropyl)-5-(1-phenylpropyl)-3H-pyran-6-one?
4-hydroxy-2,2-bis(2-methylpropyl)-5-(1-phenylpropyl)-3H-pyran-6-one has a molecular weight of 344.50 g/mol, XLogP of 5.77, 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-bis(2-methylpropyl)-5-(1-phenylpropyl)-3H-pyran-6-one is sourced from PubChem (CID 54690998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).