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

C26H36O5 — CID 23425703

IUPAC2-[(2S,4R)-4-(3,5-dimethyl-4-oxo-6-pentylpyran-2-yl)-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one
SMILESCCCCCc1oc([C@@H](C)C(=O)[C@@H](C)c2oc(CC)c(C)c(=O)c2C)c(C)c(=O)c1C
InChIInChI=1S/C26H36O5/c1-9-11-12-13-21-15(4)23(28)17(6)26(31-21)19(8)24(29)18(7)25-16(5)22(27)14(3)20(10-2)30-25/h18-19H,9-13H2,1-8H3/t18-,19+/m1/s1
InChIKeySCKPNHOSGIUHAB-MOPGFXCFSA-N
MW428.57 g/mol
LogP5.60
Rot. Bonds9

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

2-[(2S,4R)-4-(3,5-dimethyl-4-oxo-6-pentylpyran-2-yl)-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one (PubChem CID 23425703) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is 2-[(2S,4R)-4-(3,5-dimethyl-4-oxo-6-pentylpyran-2-yl)-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one.

Molecular Properties

Compound Name2-[(2S,4R)-4-(3,5-dimethyl-4-oxo-6-pentylpyran-2-yl)-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one
PubChem CID23425703
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name2-[(2S,4R)-4-(3,5-dimethyl-4-oxo-6-pentylpyran-2-yl)-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one
SMILESCCCCCc1oc([C@@H](C)C(=O)[C@@H](C)c2oc(CC)c(C)c(=O)c2C)c(C)c(=O)c1C
InChIInChI=1S/C26H36O5/c1-9-11-12-13-21-15(4)23(28)17(6)26(31-21)19(8)24(29)18(7)25-16(5)22(27)14(3)20(10-2)30-25/h18-19H,9-13H2,1-8H3/t18-,19+/m1/s1
InChIKeySCKPNHOSGIUHAB-MOPGFXCFSA-N
XLogP5.60
TPSA77.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3,5-trimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-4-one
CID 146682838
11-(5-ethyl-3,6-dimethyl-4-oxopyran-2-yl)undecan-2-yl acetate
CID 170356140
3,4-dimethyl-5-pentylfuran-2-carbaldehyde
CID 12741721
2-methoxy-3,5-dimethyl-6-[(5R)-5-methylheptyl]pyran-4-one
CID 156583093
N-[13-(3,4-dimethyl-5-pentylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide
CID 85081747
4-hydroxy-3,5-dimethyl-6-[(2S,4R)-4-methyl-3-oxohexan-2-yl]pyran-2-one
CID 163024447
2-butyl-3-methylchromen-4-one
CID 174299593
2-[(E,2R,3R,4R,5S,8S)-3,5-dihydroxy-8-[6-[(2R,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-2-yl]-6-ethyl-3,5-dimethylpyran-4-one
CID 163090432
2-decyl-1-hydroxy-3,5,6-trimethylpyridin-4-one
CID 66562300
4-hydroxy-6-(3-hydroxy-3-methylundecyl)-3,5-dimethylpyran-2-one
CID 54734323
[3-carboxy-2-[12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoyloxy]propyl]-trimethylazanium
CID 156962892
[3-carboxy-2-[7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium
CID 156962920

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-(3,5-dimethyl-4-oxo-6-pentylpyran-2-yl)-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one?
The IUPAC name of 2-[(2S,4R)-4-(3,5-dimethyl-4-oxo-6-pentylpyran-2-yl)-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one (CID 23425703) is 2-[(2S,4R)-4-(3,5-dimethyl-4-oxo-6-pentylpyran-2-yl)-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one.
What is the SMILES notation for 2-[(2S,4R)-4-(3,5-dimethyl-4-oxo-6-pentylpyran-2-yl)-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one?
The canonical SMILES for 2-[(2S,4R)-4-(3,5-dimethyl-4-oxo-6-pentylpyran-2-yl)-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one is CCCCCc1oc([C@@H](C)C(=O)[C@@H](C)c2oc(CC)c(C)c(=O)c2C)c(C)c(=O)c1C.
What is the InChIKey of 2-[(2S,4R)-4-(3,5-dimethyl-4-oxo-6-pentylpyran-2-yl)-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one?
The InChIKey is SCKPNHOSGIUHAB-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H36O5/c1-9-11-12-13-21-15(4)23(28)17(6)26(31-21)19(8)24(29)18(7)25-16(5)22(27)14(3)20(10-2)30-25/h18-19H,9-13H2,1-8H3/t18-,19+/m1/s1.
What are the key properties of 2-[(2S,4R)-4-(3,5-dimethyl-4-oxo-6-pentylpyran-2-yl)-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one?
2-[(2S,4R)-4-(3,5-dimethyl-4-oxo-6-pentylpyran-2-yl)-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one has a molecular weight of 428.57 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-(3,5-dimethyl-4-oxo-6-pentylpyran-2-yl)-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one is sourced from PubChem (CID 23425703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).