2-hydroxy-3-(1-methylsulfonyltridecyl)-2H-furan-5-one

C18H32O5S — CID 19909496

IUPAC2-hydroxy-3-(1-methylsulfonyltridecyl)-2H-furan-5-one
SMILESCCCCCCCCCCCCC(C1=CC(=O)OC1O)S(C)(=O)=O
InChIInChI=1S/C18H32O5S/c1-3-4-5-6-7-8-9-10-11-12-13-16(24(2,21)22)15-14-17(19)23-18(15)20/h14,16,18,20H,3-13H2,1-2H3
InChIKeyKAIWEJNRIKJVII-UHFFFAOYSA-N
MW360.52 g/mol
LogP3.51
Rot. Bonds13

About 2-hydroxy-3-(1-methylsulfonyltridecyl)-2H-furan-5-one

2-hydroxy-3-(1-methylsulfonyltridecyl)-2H-furan-5-one (PubChem CID 19909496) has the molecular formula C18H32O5S and a molecular weight of 360.52 g/mol. Its IUPAC name is 2-hydroxy-3-(1-methylsulfonyltridecyl)-2H-furan-5-one.

Molecular Properties

Compound Name2-hydroxy-3-(1-methylsulfonyltridecyl)-2H-furan-5-one
PubChem CID19909496
Molecular FormulaC18H32O5S
Molecular Weight360.52 g/mol
Exact Mass360.20
IUPAC Name2-hydroxy-3-(1-methylsulfonyltridecyl)-2H-furan-5-one
SMILESCCCCCCCCCCCCC(C1=CC(=O)OC1O)S(C)(=O)=O
InChIInChI=1S/C18H32O5S/c1-3-4-5-6-7-8-9-10-11-12-13-16(24(2,21)22)15-14-17(19)23-18(15)20/h14,16,18,20H,3-13H2,1-2H3
InChIKeyKAIWEJNRIKJVII-UHFFFAOYSA-N
XLogP3.51
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

O-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl] ethanethioate
CID 86748445
N,N'-bis[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl]pentanediamide
CID 67781513
3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one
CID 19385051
methyl 5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]pentanoate
CID 70364711
(4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid
CID 67919886
(2R,3S)-2-heptyl-3-hydroxy-4-methyl-2,3-dihydropyran-6-one
CID 163115213
[2-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] tridecanoate
CID 19885931
2-hydroxy-3-[(E)-3-oxotetradec-1-enyl]-2H-furan-5-one
CID 14883458
3-hexadeca-7,10-dienyl-2-hydroxy-2H-furan-5-one
CID 54276647
3-(2-dodecyl-2-oxo-1,2λ5-oxaphosphiran-3-yl)-2-hydroxy-2H-furan-5-one
CID 54119752
(2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one
CID 101421510
3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one
CID 75995977

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(1-methylsulfonyltridecyl)-2H-furan-5-one?
The IUPAC name of 2-hydroxy-3-(1-methylsulfonyltridecyl)-2H-furan-5-one (CID 19909496) is 2-hydroxy-3-(1-methylsulfonyltridecyl)-2H-furan-5-one.
What is the SMILES notation for 2-hydroxy-3-(1-methylsulfonyltridecyl)-2H-furan-5-one?
The canonical SMILES for 2-hydroxy-3-(1-methylsulfonyltridecyl)-2H-furan-5-one is CCCCCCCCCCCCC(C1=CC(=O)OC1O)S(C)(=O)=O.
What is the InChIKey of 2-hydroxy-3-(1-methylsulfonyltridecyl)-2H-furan-5-one?
The InChIKey is KAIWEJNRIKJVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O5S/c1-3-4-5-6-7-8-9-10-11-12-13-16(24(2,21)22)15-14-17(19)23-18(15)20/h14,16,18,20H,3-13H2,1-2H3.
What are the key properties of 2-hydroxy-3-(1-methylsulfonyltridecyl)-2H-furan-5-one?
2-hydroxy-3-(1-methylsulfonyltridecyl)-2H-furan-5-one has a molecular weight of 360.52 g/mol, XLogP of 3.51, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(1-methylsulfonyltridecyl)-2H-furan-5-one is sourced from PubChem (CID 19909496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).