(3R,5S,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one

C12H22O2 — CID 13494127

IUPAC(3R,5S,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one
SMILESCCC[C@H](C)[C@H]1OC(=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C12H22O2/c1-5-6-8(2)11-9(3)7-10(4)12(13)14-11/h8-11H,5-7H2,1-4H3/t8-,9-,10+,11+/m0/s1
InChIKeyAZBHSLUQWMFDHU-UKKRHICBSA-N
MW198.31 g/mol
LogP3.01
Rot. Bonds3

About (3R,5S,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one

(3R,5S,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one (PubChem CID 13494127) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (3R,5S,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one.

Molecular Properties

Compound Name(3R,5S,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one
PubChem CID13494127
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(3R,5S,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one
SMILESCCC[C@H](C)[C@H]1OC(=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C12H22O2/c1-5-6-8(2)11-9(3)7-10(4)12(13)14-11/h8-11H,5-7H2,1-4H3/t8-,9-,10+,11+/m0/s1
InChIKeyAZBHSLUQWMFDHU-UKKRHICBSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one?
The IUPAC name of (3R,5S,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one (CID 13494127) is (3R,5S,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one.
What is the SMILES notation for (3R,5S,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one?
The canonical SMILES for (3R,5S,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one is CCC[C@H](C)[C@H]1OC(=O)[C@H](C)C[C@@H]1C.
What is the InChIKey of (3R,5S,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one?
The InChIKey is AZBHSLUQWMFDHU-UKKRHICBSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-6-8(2)11-9(3)7-10(4)12(13)14-11/h8-11H,5-7H2,1-4H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of (3R,5S,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one?
(3R,5S,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one has a molecular weight of 198.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one is sourced from PubChem (CID 13494127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).