(2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one

C14H26O2S — CID 11357372

IUPAC(2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one
SMILESCCCCCC[C@@]1(C)S[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C14H26O2S/c1-6-7-8-9-10-14(5)11(15)16-12(17-14)13(2,3)4/h12H,6-10H2,1-5H3/t12-,14-/m1/s1
InChIKeyVZOQWUWUUHOYDL-TZMCWYRMSA-N
MW258.43 g/mol
LogP4.38
Rot. Bonds5

About (2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one

(2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one (PubChem CID 11357372) has the molecular formula C14H26O2S and a molecular weight of 258.43 g/mol. Its IUPAC name is (2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name(2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one
PubChem CID11357372
Molecular FormulaC14H26O2S
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Name(2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one
SMILESCCCCCC[C@@]1(C)S[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C14H26O2S/c1-6-7-8-9-10-14(5)11(15)16-12(17-14)13(2,3)4/h12H,6-10H2,1-5H3/t12-,14-/m1/s1
InChIKeyVZOQWUWUUHOYDL-TZMCWYRMSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-2-tert-butyl-4-methyl-4-(2-methylpentyl)-1,3-oxathiolan-5-one
CID 70888904
(2R,4R)-2-tert-butyl-4-methyl-4-[(1E,3E)-octa-1,3-dienyl]-1,3-oxathiolan-5-one
CID 11300550
(2R,4R)-2-tert-butyl-4-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-1,3-oxathiolan-5-one
CID 11357263
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
5-decyl-3,5-dimethylthiolane-2,4-dione
CID 91220304
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
(5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one
CID 135449011
(5R)-5-hexyl-4,5-dimethylthiophen-2-one
CID 59131231
(5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one
CID 136502772
3-methyl-3-undecyloxolane-2,5-dione
CID 139886966
2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione
CID 129229049
2-ethyl-2-heptyl-4-methyl-1,3-oxathiolan-5-one
CID 139877751

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one?
The IUPAC name of (2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one (CID 11357372) is (2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one.
What is the SMILES notation for (2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one?
The canonical SMILES for (2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one is CCCCCC[C@@]1(C)S[C@H](C(C)(C)C)OC1=O.
What is the InChIKey of (2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one?
The InChIKey is VZOQWUWUUHOYDL-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H26O2S/c1-6-7-8-9-10-14(5)11(15)16-12(17-14)13(2,3)4/h12H,6-10H2,1-5H3/t12-,14-/m1/s1.
What are the key properties of (2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one?
(2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one has a molecular weight of 258.43 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one is sourced from PubChem (CID 11357372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).