2-hydroxy-3-(4,8,12-trimethyltridecyl)-2H-furan-5-one

C20H36O3 — CID 10245723

IUPAC2-hydroxy-3-(4,8,12-trimethyltridecyl)-2H-furan-5-one
SMILESCC(C)CCCC(C)CCCC(C)CCCC1=CC(=O)OC1O
InChIInChI=1S/C20H36O3/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-18-14-19(21)23-20(18)22/h14-17,20,22H,5-13H2,1-4H3
InChIKeyIRNGMDLJKPYZSX-UHFFFAOYSA-N
MW324.51 g/mol
LogP5.23
Rot. Bonds12

About 2-hydroxy-3-(4,8,12-trimethyltridecyl)-2H-furan-5-one

2-hydroxy-3-(4,8,12-trimethyltridecyl)-2H-furan-5-one (PubChem CID 10245723) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is 2-hydroxy-3-(4,8,12-trimethyltridecyl)-2H-furan-5-one.

Molecular Properties

Compound Name2-hydroxy-3-(4,8,12-trimethyltridecyl)-2H-furan-5-one
PubChem CID10245723
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name2-hydroxy-3-(4,8,12-trimethyltridecyl)-2H-furan-5-one
SMILESCC(C)CCCC(C)CCCC(C)CCCC1=CC(=O)OC1O
InChIInChI=1S/C20H36O3/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-18-14-19(21)23-20(18)22/h14-17,20,22H,5-13H2,1-4H3
InChIKeyIRNGMDLJKPYZSX-UHFFFAOYSA-N
XLogP5.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Luffariellolide
CID 5387248
[14-acetyloxy-1,14-bis(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecyl] acetate
CID 155532453
Jxclivlczcuojg-caooackpsa-
CID 11338615
2-hydroxy-3-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one
CID 162662944
Aplysinoplide B
CID 24896702
Aplysinoplide A
CID 24896704
Agn 190383
CID 149069
2-hydroxy-3-[(3E,6E)-8-hydroxy-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,6-dienyl]-2H-furan-5-one
CID 72189180
2-hydroxy-3-[(3E,7E)-10-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4,8-dimethyldeca-3,7-dienyl]-2H-furan-5-one
CID 72189181
Erectusfuranone A
CID 163112333
Oculatolide
CID 16086580
[3-[(1S)-5-hydroxy-4-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]cyclohex-3-en-1-yl]-5-oxo-2H-furan-2-yl] acetate
CID 6479923

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(4,8,12-trimethyltridecyl)-2H-furan-5-one?
The IUPAC name of 2-hydroxy-3-(4,8,12-trimethyltridecyl)-2H-furan-5-one (CID 10245723) is 2-hydroxy-3-(4,8,12-trimethyltridecyl)-2H-furan-5-one.
What is the SMILES notation for 2-hydroxy-3-(4,8,12-trimethyltridecyl)-2H-furan-5-one?
The canonical SMILES for 2-hydroxy-3-(4,8,12-trimethyltridecyl)-2H-furan-5-one is CC(C)CCCC(C)CCCC(C)CCCC1=CC(=O)OC1O.
What is the InChIKey of 2-hydroxy-3-(4,8,12-trimethyltridecyl)-2H-furan-5-one?
The InChIKey is IRNGMDLJKPYZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-18-14-19(21)23-20(18)22/h14-17,20,22H,5-13H2,1-4H3.
What are the key properties of 2-hydroxy-3-(4,8,12-trimethyltridecyl)-2H-furan-5-one?
2-hydroxy-3-(4,8,12-trimethyltridecyl)-2H-furan-5-one has a molecular weight of 324.51 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(4,8,12-trimethyltridecyl)-2H-furan-5-one is sourced from PubChem (CID 10245723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).