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

C14H26O2S — CID 70888904

IUPAC(2R,4R)-2-tert-butyl-4-methyl-4-(2-methylpentyl)-1,3-oxathiolan-5-one
SMILESCCCC(C)C[C@@]1(C)S[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C14H26O2S/c1-7-8-10(2)9-14(6)11(15)16-12(17-14)13(3,4)5/h10,12H,7-9H2,1-6H3/t10?,12-,14-/m1/s1
InChIKeyFZRBXBQIZMZSLF-HCGVIMEBSA-N
MW258.43 g/mol
LogP4.23
Rot. Bonds4

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

(2R,4R)-2-tert-butyl-4-methyl-4-(2-methylpentyl)-1,3-oxathiolan-5-one (PubChem CID 70888904) has the molecular formula C14H26O2S and a molecular weight of 258.43 g/mol. Its IUPAC name is (2R,4R)-2-tert-butyl-4-methyl-4-(2-methylpentyl)-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name(2R,4R)-2-tert-butyl-4-methyl-4-(2-methylpentyl)-1,3-oxathiolan-5-one
PubChem CID70888904
Molecular FormulaC14H26O2S
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Name(2R,4R)-2-tert-butyl-4-methyl-4-(2-methylpentyl)-1,3-oxathiolan-5-one
SMILESCCCC(C)C[C@@]1(C)S[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C14H26O2S/c1-7-8-10(2)9-14(6)11(15)16-12(17-14)13(3,4)5/h10,12H,7-9H2,1-6H3/t10?,12-,14-/m1/s1
InChIKeyFZRBXBQIZMZSLF-HCGVIMEBSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-tert-butyl-4-methyl-4-(2-methylpentyl)-1,3-oxathiolan-5-one?
The IUPAC name of (2R,4R)-2-tert-butyl-4-methyl-4-(2-methylpentyl)-1,3-oxathiolan-5-one (CID 70888904) is (2R,4R)-2-tert-butyl-4-methyl-4-(2-methylpentyl)-1,3-oxathiolan-5-one.
What is the SMILES notation for (2R,4R)-2-tert-butyl-4-methyl-4-(2-methylpentyl)-1,3-oxathiolan-5-one?
The canonical SMILES for (2R,4R)-2-tert-butyl-4-methyl-4-(2-methylpentyl)-1,3-oxathiolan-5-one is CCCC(C)C[C@@]1(C)S[C@H](C(C)(C)C)OC1=O.
What is the InChIKey of (2R,4R)-2-tert-butyl-4-methyl-4-(2-methylpentyl)-1,3-oxathiolan-5-one?
The InChIKey is FZRBXBQIZMZSLF-HCGVIMEBSA-N. The full InChI is InChI=1S/C14H26O2S/c1-7-8-10(2)9-14(6)11(15)16-12(17-14)13(3,4)5/h10,12H,7-9H2,1-6H3/t10?,12-,14-/m1/s1.
What are the key properties of (2R,4R)-2-tert-butyl-4-methyl-4-(2-methylpentyl)-1,3-oxathiolan-5-one?
(2R,4R)-2-tert-butyl-4-methyl-4-(2-methylpentyl)-1,3-oxathiolan-5-one has a molecular weight of 258.43 g/mol, XLogP of 4.23, 4 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-(2-methylpentyl)-1,3-oxathiolan-5-one is sourced from PubChem (CID 70888904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).