(4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one

C11H20O3 — CID 139265290

IUPAC(4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one
SMILESCCCCCCC1C(=O)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C11H20O3/c1-3-4-5-6-7-9-10(12)8(2)14-11(9)13/h8-10,12H,3-7H2,1-2H3/t8-,9?,10-/m0/s1
InChIKeyWJMRPSHNKKDPJZ-SMILAEQMSA-N
MW200.28 g/mol
LogP1.88
Rot. Bonds5

About (4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one

(4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one (PubChem CID 139265290) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one
PubChem CID139265290
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one
SMILESCCCCCCC1C(=O)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C11H20O3/c1-3-4-5-6-7-9-10(12)8(2)14-11(9)13/h8-10,12H,3-7H2,1-2H3/t8-,9?,10-/m0/s1
InChIKeyWJMRPSHNKKDPJZ-SMILAEQMSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.88
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

Glyceryl Isostearate
CID 3016527
Polyglyceryl-2 Isostearate
CID 9910684
(3S,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11041455
Polyglyceryl-2 Isopalmitate
CID 139032931
Virginiamycin butanolide C
CID 131000
(2R)-2-((2R,5S)-5-((2S)-2-Hydroxybutyl)oxolan-2-YL)propanoic acid
CID 11053074
Mkn-004D
CID 10888662
(3R,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11745340
(3R,4R,5S)-3-butyl-4-hydroxy-5-methyloxolan-2-one
CID 11805213
2,3-Dihydroxypropyl 14-methylpentadecanoate
CID 128631
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 10-methylundecanoate
CID 131802084
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 11-methyldodecanoate
CID 131802086

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one?
The IUPAC name of (4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one (CID 139265290) is (4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for (4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for (4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one is CCCCCCC1C(=O)O[C@@H](C)[C@@H]1O.
What is the InChIKey of (4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one?
The InChIKey is WJMRPSHNKKDPJZ-SMILAEQMSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-4-5-6-7-9-10(12)8(2)14-11(9)13/h8-10,12H,3-7H2,1-2H3/t8-,9?,10-/m0/s1.
What are the key properties of (4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one?
(4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one has a molecular weight of 200.28 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 139265290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).