(2R,4R)-2-tert-butyl-4-methyl-4-[(E)-2-methylbut-2-enyl]-1,3-oxathiolan-5-one

C13H22O2S — CID 118145496

IUPAC(2R,4R)-2-tert-butyl-4-methyl-4-[(E)-2-methylbut-2-enyl]-1,3-oxathiolan-5-one
SMILESC/C=C(\C)C[C@@]1(C)S[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C13H22O2S/c1-7-9(2)8-13(6)10(14)15-11(16-13)12(3,4)5/h7,11H,8H2,1-6H3/b9-7+/t11-,13-/m1/s1
InChIKeyKCQWSTPMKFAEJP-ONGSHHINSA-N
MW242.38 g/mol
LogP3.76
Rot. Bonds2

About (2R,4R)-2-tert-butyl-4-methyl-4-[(E)-2-methylbut-2-enyl]-1,3-oxathiolan-5-one

(2R,4R)-2-tert-butyl-4-methyl-4-[(E)-2-methylbut-2-enyl]-1,3-oxathiolan-5-one (PubChem CID 118145496) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is (2R,4R)-2-tert-butyl-4-methyl-4-[(E)-2-methylbut-2-enyl]-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name(2R,4R)-2-tert-butyl-4-methyl-4-[(E)-2-methylbut-2-enyl]-1,3-oxathiolan-5-one
PubChem CID118145496
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name(2R,4R)-2-tert-butyl-4-methyl-4-[(E)-2-methylbut-2-enyl]-1,3-oxathiolan-5-one
SMILESC/C=C(\C)C[C@@]1(C)S[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C13H22O2S/c1-7-9(2)8-13(6)10(14)15-11(16-13)12(3,4)5/h7,11H,8H2,1-6H3/b9-7+/t11-,13-/m1/s1
InChIKeyKCQWSTPMKFAEJP-ONGSHHINSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-tert-butyl-4-methyl-4-[(E)-2-methylbut-2-enyl]-1,3-oxathiolan-5-one?
The IUPAC name of (2R,4R)-2-tert-butyl-4-methyl-4-[(E)-2-methylbut-2-enyl]-1,3-oxathiolan-5-one (CID 118145496) is (2R,4R)-2-tert-butyl-4-methyl-4-[(E)-2-methylbut-2-enyl]-1,3-oxathiolan-5-one.
What is the SMILES notation for (2R,4R)-2-tert-butyl-4-methyl-4-[(E)-2-methylbut-2-enyl]-1,3-oxathiolan-5-one?
The canonical SMILES for (2R,4R)-2-tert-butyl-4-methyl-4-[(E)-2-methylbut-2-enyl]-1,3-oxathiolan-5-one is C/C=C(\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-[(E)-2-methylbut-2-enyl]-1,3-oxathiolan-5-one?
The InChIKey is KCQWSTPMKFAEJP-ONGSHHINSA-N. The full InChI is InChI=1S/C13H22O2S/c1-7-9(2)8-13(6)10(14)15-11(16-13)12(3,4)5/h7,11H,8H2,1-6H3/b9-7+/t11-,13-/m1/s1.
What are the key properties of (2R,4R)-2-tert-butyl-4-methyl-4-[(E)-2-methylbut-2-enyl]-1,3-oxathiolan-5-one?
(2R,4R)-2-tert-butyl-4-methyl-4-[(E)-2-methylbut-2-enyl]-1,3-oxathiolan-5-one has a molecular weight of 242.38 g/mol, XLogP of 3.76, 2 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-[(E)-2-methylbut-2-enyl]-1,3-oxathiolan-5-one is sourced from PubChem (CID 118145496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).