(2S)-2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one

C13H22O3 — CID 10799274

IUPAC(2S)-2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one
SMILESCCC(C)(O)CCCCC[C@H]1C=CC(=O)O1
InChIInChI=1S/C13H22O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h8-9,11,15H,3-7,10H2,1-2H3/t11-,13?/m0/s1
InChIKeySYVFGLXUEAXFAP-AMGKYWFPSA-N
MW226.32 g/mol
LogP2.58
Rot. Bonds7

About (2S)-2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one

(2S)-2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one (PubChem CID 10799274) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2S)-2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one
PubChem CID10799274
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2S)-2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one
SMILESCCC(C)(O)CCCCC[C@H]1C=CC(=O)O1
InChIInChI=1S/C13H22O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h8-9,11,15H,3-7,10H2,1-2H3/t11-,13?/m0/s1
InChIKeySYVFGLXUEAXFAP-AMGKYWFPSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(6S,7S)-7-hydroxy-6-methyloctyl]-2H-furan-5-one
CID 100582847
2-(2-hydroxyethyl)-2H-furan-5-one
CID 11535562
2-(2-methylnonan-2-yl)-2H-furan-5-one
CID 129257118
(2R,3S)-3-[tert-butyl(dimethyl)silyl]-2-undecyl-2,3-dihydropyran-6-one
CID 11337567
(2R)-2-[(2-methylpropan-2-yl)oxymethyl]-2H-furan-5-one
CID 13391762
3-(5-oxo-2H-furan-2-yl)propanal
CID 86229891
2-(4-hydroxyheptan-4-yl)-2H-furan-5-one
CID 102468529
2-[8-[[[[3-(2-hydroxyethoxy)propyl-methyl-trimethylsilyloxysilyl]oxy-methyl-(3-trimethylsilylpropyl)silyl]oxy-methyl-(3-triethoxysilylpropyl)silyl]oxy-methyl-trimethylsilyloxysilyl]octyl]-2H-furan-5-one
CID 159463801
azane;3-methylhenicosan-3-ol;hydrochloride
CID 173459542
2-(3-methyl-2-methylidenebutyl)-2H-furan-5-one
CID 544001
2-(trimethylsilyloxymethyl)-2H-furan-5-one
CID 20816445
(2R)-2-[(1R)-1-dimethoxyphosphoryl-1-hydroxypropyl]-2H-furan-5-one
CID 56590638

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one?
The IUPAC name of (2S)-2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one (CID 10799274) is (2S)-2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one.
What is the SMILES notation for (2S)-2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one?
The canonical SMILES for (2S)-2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one is CCC(C)(O)CCCCC[C@H]1C=CC(=O)O1.
What is the InChIKey of (2S)-2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one?
The InChIKey is SYVFGLXUEAXFAP-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h8-9,11,15H,3-7,10H2,1-2H3/t11-,13?/m0/s1.
What are the key properties of (2S)-2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one?
(2S)-2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one has a molecular weight of 226.32 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one is sourced from PubChem (CID 10799274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).