4-hydroxy-3-methyl-6-[(2R)-16-methyl-3-oxoheptadecan-2-yl]pyran-2-one

C24H40O4 — CID 169492150

IUPAC4-hydroxy-3-methyl-6-[(2R)-16-methyl-3-oxoheptadecan-2-yl]pyran-2-one
SMILESCc1c(O)cc([C@@H](C)C(=O)CCCCCCCCCCCCC(C)C)oc1=O
InChIInChI=1S/C24H40O4/c1-18(2)15-13-11-9-7-5-6-8-10-12-14-16-21(25)19(3)23-17-22(26)20(4)24(27)28-23/h17-19,26H,5-16H2,1-4H3/t19-/m0/s1
InChIKeyPCLISEALELKADT-IBGZPJMESA-N
MW392.58 g/mol
LogP6.66
Rot. Bonds15

About 4-hydroxy-3-methyl-6-[(2R)-16-methyl-3-oxoheptadecan-2-yl]pyran-2-one

4-hydroxy-3-methyl-6-[(2R)-16-methyl-3-oxoheptadecan-2-yl]pyran-2-one (PubChem CID 169492150) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-6-[(2R)-16-methyl-3-oxoheptadecan-2-yl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-6-[(2R)-16-methyl-3-oxoheptadecan-2-yl]pyran-2-one
PubChem CID169492150
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name4-hydroxy-3-methyl-6-[(2R)-16-methyl-3-oxoheptadecan-2-yl]pyran-2-one
SMILESCc1c(O)cc([C@@H](C)C(=O)CCCCCCCCCCCCC(C)C)oc1=O
InChIInChI=1S/C24H40O4/c1-18(2)15-13-11-9-7-5-6-8-10-12-14-16-21(25)19(3)23-17-22(26)20(4)24(27)28-23/h17-19,26H,5-16H2,1-4H3/t19-/m0/s1
InChIKeyPCLISEALELKADT-IBGZPJMESA-N
XLogP6.66
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-6-(6-hydroxy-5-methylheptyl)-3-methylpyran-2-one
CID 163041381
18-methylnonadecan-2-one
CID 90921447
2,16-dimethylheptadecan-6-one
CID 158111781
16-methylheptadecanoic acid
CID 87200881
8-methylnonan-2-one
CID 528744
2-(6-methylheptyl)benzene-1,3,5-triol
CID 22165808
4-hydroxy-5-(hydroxymethyl)-3-(13-methyltetradecanoyl)-3H-furan-2-one
CID 21145936
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
11-methyldodecanethioic S-acid
CID 172636050

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-6-[(2R)-16-methyl-3-oxoheptadecan-2-yl]pyran-2-one?
The IUPAC name of 4-hydroxy-3-methyl-6-[(2R)-16-methyl-3-oxoheptadecan-2-yl]pyran-2-one (CID 169492150) is 4-hydroxy-3-methyl-6-[(2R)-16-methyl-3-oxoheptadecan-2-yl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-methyl-6-[(2R)-16-methyl-3-oxoheptadecan-2-yl]pyran-2-one?
The canonical SMILES for 4-hydroxy-3-methyl-6-[(2R)-16-methyl-3-oxoheptadecan-2-yl]pyran-2-one is Cc1c(O)cc([C@@H](C)C(=O)CCCCCCCCCCCCC(C)C)oc1=O.
What is the InChIKey of 4-hydroxy-3-methyl-6-[(2R)-16-methyl-3-oxoheptadecan-2-yl]pyran-2-one?
The InChIKey is PCLISEALELKADT-IBGZPJMESA-N. The full InChI is InChI=1S/C24H40O4/c1-18(2)15-13-11-9-7-5-6-8-10-12-14-16-21(25)19(3)23-17-22(26)20(4)24(27)28-23/h17-19,26H,5-16H2,1-4H3/t19-/m0/s1.
What are the key properties of 4-hydroxy-3-methyl-6-[(2R)-16-methyl-3-oxoheptadecan-2-yl]pyran-2-one?
4-hydroxy-3-methyl-6-[(2R)-16-methyl-3-oxoheptadecan-2-yl]pyran-2-one has a molecular weight of 392.58 g/mol, XLogP of 6.66, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-6-[(2R)-16-methyl-3-oxoheptadecan-2-yl]pyran-2-one is sourced from PubChem (CID 169492150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).