(3R,5S,6R)-6-ethyl-3,5-dimethyloxane-2,4-dione

C9H14O3 — CID 53348666

IUPAC(3R,5S,6R)-6-ethyl-3,5-dimethyloxane-2,4-dione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H]1C
InChIInChI=1S/C9H14O3/c1-4-7-5(2)8(10)6(3)9(11)12-7/h5-7H,4H2,1-3H3/t5-,6+,7+/m0/s1
InChIKeyWENGDWLJTQGDNF-RRKCRQDMSA-N
MW170.21 g/mol
LogP1.16
Rot. Bonds1

About (3R,5S,6R)-6-ethyl-3,5-dimethyloxane-2,4-dione

(3R,5S,6R)-6-ethyl-3,5-dimethyloxane-2,4-dione (PubChem CID 53348666) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3R,5S,6R)-6-ethyl-3,5-dimethyloxane-2,4-dione.

Molecular Properties

Compound Name(3R,5S,6R)-6-ethyl-3,5-dimethyloxane-2,4-dione
PubChem CID53348666
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3R,5S,6R)-6-ethyl-3,5-dimethyloxane-2,4-dione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H]1C
InChIInChI=1S/C9H14O3/c1-4-7-5(2)8(10)6(3)9(11)12-7/h5-7H,4H2,1-3H3/t5-,6+,7+/m0/s1
InChIKeyWENGDWLJTQGDNF-RRKCRQDMSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-3-methyloxolane-2,4-dione
CID 77476558
14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione
CID 21343786
(3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione
CID 59895520
(5R)-5-ethyl-2,4-dimethyloxolan-3-one
CID 59796353
(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
CID 59511089
(8S,9R,10S,11S)-4-ethyl-8,10-dihydroxy-3,7,11-trimethyl-5-oxabicyclo[7.3.1]tridecane-2,6-dione
CID 70887250
(2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid
CID 102013083
3-chloro-5-ethyl-4-methyloxolan-2-one
CID 126550365
(5S,6S)-6-ethyl-5-methyloxane-2,4-dione
CID 71503715
(3S,4R,5R)-4-ethyl-5-(iodomethyl)-3-methyloxolan-2-one
CID 10849462
5,6-diethyl-4-hydroxy-3-methyloxan-2-one;5-ethyl-4-hydroxy-3,6-dimethyloxan-2-one
CID 158583013
6-ethyl-3,4,5-trihydroxyoxan-2-one
CID 123675946

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R)-6-ethyl-3,5-dimethyloxane-2,4-dione?
The IUPAC name of (3R,5S,6R)-6-ethyl-3,5-dimethyloxane-2,4-dione (CID 53348666) is (3R,5S,6R)-6-ethyl-3,5-dimethyloxane-2,4-dione.
What is the SMILES notation for (3R,5S,6R)-6-ethyl-3,5-dimethyloxane-2,4-dione?
The canonical SMILES for (3R,5S,6R)-6-ethyl-3,5-dimethyloxane-2,4-dione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H]1C.
What is the InChIKey of (3R,5S,6R)-6-ethyl-3,5-dimethyloxane-2,4-dione?
The InChIKey is WENGDWLJTQGDNF-RRKCRQDMSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-7-5(2)8(10)6(3)9(11)12-7/h5-7H,4H2,1-3H3/t5-,6+,7+/m0/s1.
What are the key properties of (3R,5S,6R)-6-ethyl-3,5-dimethyloxane-2,4-dione?
(3R,5S,6R)-6-ethyl-3,5-dimethyloxane-2,4-dione has a molecular weight of 170.21 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R)-6-ethyl-3,5-dimethyloxane-2,4-dione is sourced from PubChem (CID 53348666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).