(3R,5S,6S)-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one

C10H18O3 — CID 10997748

IUPAC(3R,5S,6S)-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one
SMILESC[C@@H]1C[C@H](C)[C@@H]([C@@H](C)CO)OC1=O
InChIInChI=1S/C10H18O3/c1-6-4-7(2)10(12)13-9(6)8(3)5-11/h6-9,11H,4-5H2,1-3H3/t6-,7+,8-,9-/m0/s1
InChIKeyWZOKEHJNDMTROH-KZVJFYERSA-N
MW186.25 g/mol
LogP1.20
Rot. Bonds2

About (3R,5S,6S)-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one

(3R,5S,6S)-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one (PubChem CID 10997748) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (3R,5S,6S)-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,5S,6S)-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one
PubChem CID10997748
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(3R,5S,6S)-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one
SMILESC[C@@H]1C[C@H](C)[C@@H]([C@@H](C)CO)OC1=O
InChIInChI=1S/C10H18O3/c1-6-4-7(2)10(12)13-9(6)8(3)5-11/h6-9,11H,4-5H2,1-3H3/t6-,7+,8-,9-/m0/s1
InChIKeyWZOKEHJNDMTROH-KZVJFYERSA-N
XLogP1.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5R)-5-[(2S)-1-hydroxypropan-2-yl]-4-methyloxolan-2-one
CID 102210599
2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanal
CID 13081518
(3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one
CID 10989510
(3R,5S)-5-[(1R)-1-hydroxy-3-methylbutyl]-3-methyloxolan-2-one
CID 10012657
(3S,5R)-5-[(1R)-1,3-dihydroxypropyl]-3-methyloxolan-2-one
CID 130918436
5-(hydroxymethyl)-3-methyloxolan-2-one
CID 13462626
ethene;5-(hydroxymethyl)-3-methyloxolan-2-one
CID 142303807
(3R,5R,6S)-6-(chloromethyl)-3,5-dimethyloxan-2-one
CID 142897211
5-hydroxy-3-methyloxolan-2-one
CID 12794198
N-[(1S)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]acetamide
CID 59872962
(3R,5S)-3,5-dimethyloxolan-2-one
CID 5324164
(3S,5R)-3-methyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]oxolan-2-one
CID 11138067

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S)-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one?
The IUPAC name of (3R,5S,6S)-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one (CID 10997748) is (3R,5S,6S)-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3R,5S,6S)-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one?
The canonical SMILES for (3R,5S,6S)-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one is C[C@@H]1C[C@H](C)[C@@H]([C@@H](C)CO)OC1=O.
What is the InChIKey of (3R,5S,6S)-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one?
The InChIKey is WZOKEHJNDMTROH-KZVJFYERSA-N. The full InChI is InChI=1S/C10H18O3/c1-6-4-7(2)10(12)13-9(6)8(3)5-11/h6-9,11H,4-5H2,1-3H3/t6-,7+,8-,9-/m0/s1.
What are the key properties of (3R,5S,6S)-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one?
(3R,5S,6S)-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one has a molecular weight of 186.25 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S)-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one is sourced from PubChem (CID 10997748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).