(5S,6S)-5,6-diethyl-2-methyloxan-3-one

C10H18O2 — CID 59163894

IUPAC(5S,6S)-5,6-diethyl-2-methyloxan-3-one
SMILESCC[C@H]1CC(=O)C(C)O[C@H]1CC
InChIInChI=1S/C10H18O2/c1-4-8-6-9(11)7(3)12-10(8)5-2/h7-8,10H,4-6H2,1-3H3/t7?,8-,10-/m0/s1
InChIKeyXDFMQRZVNZACOD-CFGJQEBVSA-N
MW170.25 g/mol
LogP2.17
Rot. Bonds2

About (5S,6S)-5,6-diethyl-2-methyloxan-3-one

(5S,6S)-5,6-diethyl-2-methyloxan-3-one (PubChem CID 59163894) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (5S,6S)-5,6-diethyl-2-methyloxan-3-one.

Molecular Properties

Compound Name(5S,6S)-5,6-diethyl-2-methyloxan-3-one
PubChem CID59163894
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(5S,6S)-5,6-diethyl-2-methyloxan-3-one
SMILESCC[C@H]1CC(=O)C(C)O[C@H]1CC
InChIInChI=1S/C10H18O2/c1-4-8-6-9(11)7(3)12-10(8)5-2/h7-8,10H,4-6H2,1-3H3/t7?,8-,10-/m0/s1
InChIKeyXDFMQRZVNZACOD-CFGJQEBVSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-5-ethyl-2,4-dimethyloxolan-3-one
CID 59796353
(2R,5R)-5-(iodomethyl)-2-methyloxolan-3-one
CID 14780680
5-(aminomethyl)-2-methyloxolan-3-one
CID 163492760
(2S,5R,6S)-5,6-dihydroxy-2-methyloxan-3-one
CID 90657639
(5S,6S)-6-ethyl-5-methyloxane-2,4-dione
CID 71503715
3-ethyl-4-(hydroxymethyl)-2-methylcyclopentan-1-one
CID 130036833
5-ethyl-4-(iodomethyl)oxolan-2-one
CID 102016789
6-ethoxy-5-(1-hydroxyethyl)-2-methyloxan-3-one
CID 71380944
(2S,4R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-one
CID 58758225
(3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione
CID 59895546
(1R,4R,5S)-4-ethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one
CID 13429349
(1R,4S,5R)-4-butyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 13414984

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5,6-diethyl-2-methyloxan-3-one?
The IUPAC name of (5S,6S)-5,6-diethyl-2-methyloxan-3-one (CID 59163894) is (5S,6S)-5,6-diethyl-2-methyloxan-3-one.
What is the SMILES notation for (5S,6S)-5,6-diethyl-2-methyloxan-3-one?
The canonical SMILES for (5S,6S)-5,6-diethyl-2-methyloxan-3-one is CC[C@H]1CC(=O)C(C)O[C@H]1CC.
What is the InChIKey of (5S,6S)-5,6-diethyl-2-methyloxan-3-one?
The InChIKey is XDFMQRZVNZACOD-CFGJQEBVSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-8-6-9(11)7(3)12-10(8)5-2/h7-8,10H,4-6H2,1-3H3/t7?,8-,10-/m0/s1.
What are the key properties of (5S,6S)-5,6-diethyl-2-methyloxan-3-one?
(5S,6S)-5,6-diethyl-2-methyloxan-3-one has a molecular weight of 170.25 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5,6-diethyl-2-methyloxan-3-one is sourced from PubChem (CID 59163894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).