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

C16H30O2S — CID 11369680

IUPAC(2R,4R)-2-tert-butyl-4-methyl-4-octyl-1,3-oxathiolan-5-one
SMILESCCCCCCCC[C@@]1(C(=O)O[C@H](S1)C(C)(C)C)C
InChIInChI=1S/C16H30O2S/c1-6-7-8-9-10-11-12-16(5)13(17)18-14(19-16)15(2,3)4/h14H,6-12H2,1-5H3/t14-,16-/m1/s1
InChIKeyLLSPQVLMMYYUKR-GDBMZVCRSA-N
MW286.50 g/mol
LogP6.60
Rot. Bonds8

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

(2R,4R)-2-tert-butyl-4-methyl-4-octyl-1,3-oxathiolan-5-one (PubChem CID 11369680) has the molecular formula C16H30O2S and a molecular weight of 286.50 g/mol. Its IUPAC name is (2R,4R)-2-tert-butyl-4-methyl-4-octyl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name(2R,4R)-2-tert-butyl-4-methyl-4-octyl-1,3-oxathiolan-5-one
PubChem CID11369680
Molecular FormulaC16H30O2S
Molecular Weight286.50 g/mol
Exact Mass286.20
IUPAC Name(2R,4R)-2-tert-butyl-4-methyl-4-octyl-1,3-oxathiolan-5-one
SMILESCCCCCCCC[C@@]1(C(=O)O[C@H](S1)C(C)(C)C)C
InChIInChI=1S/C16H30O2S/c1-6-7-8-9-10-11-12-16(5)13(17)18-14(19-16)15(2,3)4/h14H,6-12H2,1-5H3/t14-,16-/m1/s1
InChIKeyLLSPQVLMMYYUKR-GDBMZVCRSA-N
XLogP6.60
TPSA51.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity296

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.50
LogP ≤ 56.60
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

Methyl 9,12-epithiostearate
CID 598645
3-Methylsulfanylpropyl 4-ethyloctanoate
CID 91575014
Methyl 9-(5-pentylthiolan-2-yl)nonanoate
CID 68144393
Ethyl 5-(5-ethoxy-5-oxo-pentyl)-4-oxo-tetrahydrothiophene-3-carboxylate
CID 458301
Ethyl 7-acetylsulfanyl-3,7-dimethyloctanoate
CID 11587171
17-Oxa-1,4-dithiaspiro[4.14]nonadecan-16-one
CID 15184416
Butyl 9-thiastearate
CID 15775256
2-(4-Methoxycarbonylbutyl)tetrahydrothiophene
CID 129787666
Methyl 10-ethoxycarbothioylsulfanyl-11-(2-oxothiolan-3-yl)undecanoate
CID 135033070
ethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate
CID 138976193
2-Heptanthiol O O Ethyl-4-methylpentanoat
CID 162370838
methyl 4-[(2R)-thiolan-2-yl]butanoate
CID 162403110

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-tert-butyl-4-methyl-4-octyl-1,3-oxathiolan-5-one?
The IUPAC name of (2R,4R)-2-tert-butyl-4-methyl-4-octyl-1,3-oxathiolan-5-one (CID 11369680) is (2R,4R)-2-tert-butyl-4-methyl-4-octyl-1,3-oxathiolan-5-one.
What is the SMILES notation for (2R,4R)-2-tert-butyl-4-methyl-4-octyl-1,3-oxathiolan-5-one?
The canonical SMILES for (2R,4R)-2-tert-butyl-4-methyl-4-octyl-1,3-oxathiolan-5-one is CCCCCCCC[C@@]1(C(=O)O[C@H](S1)C(C)(C)C)C.
What is the InChIKey of (2R,4R)-2-tert-butyl-4-methyl-4-octyl-1,3-oxathiolan-5-one?
The InChIKey is LLSPQVLMMYYUKR-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H30O2S/c1-6-7-8-9-10-11-12-16(5)13(17)18-14(19-16)15(2,3)4/h14H,6-12H2,1-5H3/t14-,16-/m1/s1.
What are the key properties of (2R,4R)-2-tert-butyl-4-methyl-4-octyl-1,3-oxathiolan-5-one?
(2R,4R)-2-tert-butyl-4-methyl-4-octyl-1,3-oxathiolan-5-one has a molecular weight of 286.50 g/mol, XLogP of 6.60, 8 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-methyl-4-octyl-1,3-oxathiolan-5-one is sourced from PubChem (CID 11369680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).