(3S)-3-[(2S,5R)-2-tert-butyl-5-methyloxolan-2-yl]butan-2-one

C13H24O2 — CID 11564743

IUPAC(3S)-3-[(2S,5R)-2-tert-butyl-5-methyloxolan-2-yl]butan-2-one
SMILESCC(=O)[C@@H](C)[C@]1(C(C)(C)C)CC[C@@H](C)O1
InChIInChI=1S/C13H24O2/c1-9-7-8-13(15-9,12(4,5)6)10(2)11(3)14/h9-10H,7-8H2,1-6H3/t9-,10-,13+/m1/s1
InChIKeyKWEUEJVWZQIOOE-BREBYQMCSA-N
MW212.33 g/mol
LogP3.20
Rot. Bonds2

About (3S)-3-[(2S,5R)-2-tert-butyl-5-methyloxolan-2-yl]butan-2-one

(3S)-3-[(2S,5R)-2-tert-butyl-5-methyloxolan-2-yl]butan-2-one (PubChem CID 11564743) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (3S)-3-[(2S,5R)-2-tert-butyl-5-methyloxolan-2-yl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-[(2S,5R)-2-tert-butyl-5-methyloxolan-2-yl]butan-2-one
PubChem CID11564743
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(3S)-3-[(2S,5R)-2-tert-butyl-5-methyloxolan-2-yl]butan-2-one
SMILESCC(=O)[C@@H](C)[C@]1(C(C)(C)C)CC[C@@H](C)O1
InChIInChI=1S/C13H24O2/c1-9-7-8-13(15-9,12(4,5)6)10(2)11(3)14/h9-10H,7-8H2,1-6H3/t9-,10-,13+/m1/s1
InChIKeyKWEUEJVWZQIOOE-BREBYQMCSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S,5R)-2-tert-butyl-5-methyloxolan-2-yl]butan-2-one?
The IUPAC name of (3S)-3-[(2S,5R)-2-tert-butyl-5-methyloxolan-2-yl]butan-2-one (CID 11564743) is (3S)-3-[(2S,5R)-2-tert-butyl-5-methyloxolan-2-yl]butan-2-one.
What is the SMILES notation for (3S)-3-[(2S,5R)-2-tert-butyl-5-methyloxolan-2-yl]butan-2-one?
The canonical SMILES for (3S)-3-[(2S,5R)-2-tert-butyl-5-methyloxolan-2-yl]butan-2-one is CC(=O)[C@@H](C)[C@]1(C(C)(C)C)CC[C@@H](C)O1.
What is the InChIKey of (3S)-3-[(2S,5R)-2-tert-butyl-5-methyloxolan-2-yl]butan-2-one?
The InChIKey is KWEUEJVWZQIOOE-BREBYQMCSA-N. The full InChI is InChI=1S/C13H24O2/c1-9-7-8-13(15-9,12(4,5)6)10(2)11(3)14/h9-10H,7-8H2,1-6H3/t9-,10-,13+/m1/s1.
What are the key properties of (3S)-3-[(2S,5R)-2-tert-butyl-5-methyloxolan-2-yl]butan-2-one?
(3S)-3-[(2S,5R)-2-tert-butyl-5-methyloxolan-2-yl]butan-2-one has a molecular weight of 212.33 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S,5R)-2-tert-butyl-5-methyloxolan-2-yl]butan-2-one is sourced from PubChem (CID 11564743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).