(2S,5S,6S)-6-methoxy-5-methyl-2-propan-2-yloxan-3-one

C10H18O3 — CID 11063134

IUPAC(2S,5S,6S)-6-methoxy-5-methyl-2-propan-2-yloxan-3-one
SMILESCO[C@H]1O[C@@H](C(C)C)C(=O)C[C@@H]1C
InChIInChI=1S/C10H18O3/c1-6(2)9-8(11)5-7(3)10(12-4)13-9/h6-7,9-10H,5H2,1-4H3/t7-,9-,10-/m0/s1
InChIKeyOEDWJIHQUPXPJY-HGNGGELXSA-N
MW186.25 g/mol
LogP1.61
Rot. Bonds2

About (2S,5S,6S)-6-methoxy-5-methyl-2-propan-2-yloxan-3-one

(2S,5S,6S)-6-methoxy-5-methyl-2-propan-2-yloxan-3-one (PubChem CID 11063134) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (2S,5S,6S)-6-methoxy-5-methyl-2-propan-2-yloxan-3-one.

Molecular Properties

Compound Name(2S,5S,6S)-6-methoxy-5-methyl-2-propan-2-yloxan-3-one
PubChem CID11063134
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(2S,5S,6S)-6-methoxy-5-methyl-2-propan-2-yloxan-3-one
SMILESCO[C@H]1O[C@@H](C(C)C)C(=O)C[C@@H]1C
InChIInChI=1S/C10H18O3/c1-6(2)9-8(11)5-7(3)10(12-4)13-9/h6-7,9-10H,5H2,1-4H3/t7-,9-,10-/m0/s1
InChIKeyOEDWJIHQUPXPJY-HGNGGELXSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R,4R)-2-methoxy-3,4-dimethylcyclopentan-1-one
CID 130993525
2-methoxy-6-propan-2-yloxan-4-one
CID 130030875
methane;5-methoxy-4-methyloxolan-2-one;methyl 4,4-dimethoxy-3-methylbutanoate
CID 161466636
2-methoxy-6-methyl-3-propan-2-yloxane
CID 118067032
(4S,5R)-4-methoxy-5-propan-2-yloxolan-3-one
CID 15317598
2,3-dimethylcyclobutan-1-one
CID 544588
cis-(2R,3S)-2,3-dimethylcyclobutan-1-one
CID 22213570
cis-(2R,3S)-3-methyl-2-propan-2-ylcyclopentan-1-one
CID 14379837
(4R,5R)-5-methoxy-4-propan-2-ylsulfanyloxolan-2-one
CID 13107790
4-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one
CID 525916
(2R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-one
CID 70005413
2-methoxy-5-propan-2-ylcyclohexan-1-one
CID 91202863

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6S)-6-methoxy-5-methyl-2-propan-2-yloxan-3-one?
The IUPAC name of (2S,5S,6S)-6-methoxy-5-methyl-2-propan-2-yloxan-3-one (CID 11063134) is (2S,5S,6S)-6-methoxy-5-methyl-2-propan-2-yloxan-3-one.
What is the SMILES notation for (2S,5S,6S)-6-methoxy-5-methyl-2-propan-2-yloxan-3-one?
The canonical SMILES for (2S,5S,6S)-6-methoxy-5-methyl-2-propan-2-yloxan-3-one is CO[C@H]1O[C@@H](C(C)C)C(=O)C[C@@H]1C.
What is the InChIKey of (2S,5S,6S)-6-methoxy-5-methyl-2-propan-2-yloxan-3-one?
The InChIKey is OEDWJIHQUPXPJY-HGNGGELXSA-N. The full InChI is InChI=1S/C10H18O3/c1-6(2)9-8(11)5-7(3)10(12-4)13-9/h6-7,9-10H,5H2,1-4H3/t7-,9-,10-/m0/s1.
What are the key properties of (2S,5S,6S)-6-methoxy-5-methyl-2-propan-2-yloxan-3-one?
(2S,5S,6S)-6-methoxy-5-methyl-2-propan-2-yloxan-3-one has a molecular weight of 186.25 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6S)-6-methoxy-5-methyl-2-propan-2-yloxan-3-one is sourced from PubChem (CID 11063134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).