[(2R,3R,4S,6R)-3-acetyloxy-2-(2-oxoethyl)-6-propyloxan-4-yl] acetate

C14H22O6 — CID 166479158

IUPAC[(2R,3R,4S,6R)-3-acetyloxy-2-(2-oxoethyl)-6-propyloxan-4-yl] acetate
SMILESCCC[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CC=O)O1
InChIInChI=1S/C14H22O6/c1-4-5-11-8-13(18-9(2)16)14(19-10(3)17)12(20-11)6-7-15/h7,11-14H,4-6,8H2,1-3H3/t11-,12-,13+,14-/m1/s1
InChIKeyUHUMMJBGHXZOQB-YIYPIFLZSA-N
MW286.32 g/mol
LogP1.40
Rot. Bonds6

About [(2R,3R,4S,6R)-3-acetyloxy-2-(2-oxoethyl)-6-propyloxan-4-yl] acetate

[(2R,3R,4S,6R)-3-acetyloxy-2-(2-oxoethyl)-6-propyloxan-4-yl] acetate (PubChem CID 166479158) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is [(2R,3R,4S,6R)-3-acetyloxy-2-(2-oxoethyl)-6-propyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,6R)-3-acetyloxy-2-(2-oxoethyl)-6-propyloxan-4-yl] acetate
PubChem CID166479158
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name[(2R,3R,4S,6R)-3-acetyloxy-2-(2-oxoethyl)-6-propyloxan-4-yl] acetate
SMILESCCC[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CC=O)O1
InChIInChI=1S/C14H22O6/c1-4-5-11-8-13(18-9(2)16)14(19-10(3)17)12(20-11)6-7-15/h7,11-14H,4-6,8H2,1-3H3/t11-,12-,13+,14-/m1/s1
InChIKeyUHUMMJBGHXZOQB-YIYPIFLZSA-N
XLogP1.40
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-oxoethyl)oxan-2-yl]methyl acetate
CID 102331704
[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-(2-oxoethyl)oxan-3-yl] acetate
CID 166172137
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate
CID 10674923
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(2-hydroxyethyl)-6-(2-oxoethyl)oxan-2-yl]methyl acetate
CID 10498714
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate
CID 173417259
[(2R,3R,4R)-3,4-diacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 102319408
[(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
CID 134830825
[(2R,3R,4R)-3-acetyloxy-2-(hydroxymethyl)-6-(propylcarbamoyloxy)oxan-4-yl] acetate
CID 167273251
(3,4-dihydroxy-6-propyloxan-2-yl)methyl acetate
CID 166756181
[(2S,3R,4S,6R)-3,6-diacetyloxy-2-(chloromethyl)oxan-4-yl] acetate
CID 118225451
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,6R)-3-acetyloxy-2-(2-oxoethyl)-6-propyloxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,6R)-3-acetyloxy-2-(2-oxoethyl)-6-propyloxan-4-yl] acetate (CID 166479158) is [(2R,3R,4S,6R)-3-acetyloxy-2-(2-oxoethyl)-6-propyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,6R)-3-acetyloxy-2-(2-oxoethyl)-6-propyloxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,6R)-3-acetyloxy-2-(2-oxoethyl)-6-propyloxan-4-yl] acetate is CCC[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CC=O)O1.
What is the InChIKey of [(2R,3R,4S,6R)-3-acetyloxy-2-(2-oxoethyl)-6-propyloxan-4-yl] acetate?
The InChIKey is UHUMMJBGHXZOQB-YIYPIFLZSA-N. The full InChI is InChI=1S/C14H22O6/c1-4-5-11-8-13(18-9(2)16)14(19-10(3)17)12(20-11)6-7-15/h7,11-14H,4-6,8H2,1-3H3/t11-,12-,13+,14-/m1/s1.
What are the key properties of [(2R,3R,4S,6R)-3-acetyloxy-2-(2-oxoethyl)-6-propyloxan-4-yl] acetate?
[(2R,3R,4S,6R)-3-acetyloxy-2-(2-oxoethyl)-6-propyloxan-4-yl] acetate has a molecular weight of 286.32 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,6R)-3-acetyloxy-2-(2-oxoethyl)-6-propyloxan-4-yl] acetate is sourced from PubChem (CID 166479158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).