1-[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone

C13H24O4 — CID 118585688

IUPAC1-[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone
SMILESCC[C@H]1[C@@H](C)[C@@H](C(C)=O)O[C@H](OC)[C@]1(C)OC
InChIInChI=1S/C13H24O4/c1-7-10-8(2)11(9(3)14)17-12(15-5)13(10,4)16-6/h8,10-12H,7H2,1-6H3/t8-,10+,11+,12+,13-/m1/s1
InChIKeyGICDYVQXRCFENU-ZLZRZKQWSA-N
MW244.33 g/mol
LogP2.01
Rot. Bonds4

About 1-[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone

1-[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone (PubChem CID 118585688) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone
PubChem CID118585688
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name1-[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone
SMILESCC[C@H]1[C@@H](C)[C@@H](C(C)=O)O[C@H](OC)[C@]1(C)OC
InChIInChI=1S/C13H24O4/c1-7-10-8(2)11(9(3)14)17-12(15-5)13(10,4)16-6/h8,10-12H,7H2,1-6H3/t8-,10+,11+,12+,13-/m1/s1
InChIKeyGICDYVQXRCFENU-ZLZRZKQWSA-N
XLogP2.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone?
The IUPAC name of 1-[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone (CID 118585688) is 1-[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone is CC[C@H]1[C@@H](C)[C@@H](C(C)=O)O[C@H](OC)[C@]1(C)OC.
What is the InChIKey of 1-[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone?
The InChIKey is GICDYVQXRCFENU-ZLZRZKQWSA-N. The full InChI is InChI=1S/C13H24O4/c1-7-10-8(2)11(9(3)14)17-12(15-5)13(10,4)16-6/h8,10-12H,7H2,1-6H3/t8-,10+,11+,12+,13-/m1/s1.
What are the key properties of 1-[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone?
1-[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone has a molecular weight of 244.33 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone is sourced from PubChem (CID 118585688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).