[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate

C13H22O5 — CID 121295685

IUPAC[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
SMILESCC[C@H]1OC(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C13H22O5/c1-6-11-7(2)12(17-9(4)14)13(8(3)16-11)18-10(5)15/h7-8,11-13H,6H2,1-5H3/t7-,8?,11+,12-,13-/m0/s1
InChIKeyJRLCDWXFGUCZDE-HIPXPENKSA-N
MW258.31 g/mol
LogP1.68
Rot. Bonds3

About [(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate

[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate (PubChem CID 121295685) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
PubChem CID121295685
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
SMILESCC[C@H]1OC(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C13H22O5/c1-6-11-7(2)12(17-9(4)14)13(8(3)16-11)18-10(5)15/h7-8,11-13H,6H2,1-5H3/t7-,8?,11+,12-,13-/m0/s1
InChIKeyJRLCDWXFGUCZDE-HIPXPENKSA-N
XLogP1.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate
CID 90364742
[(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate
CID 157456207
[(3S,4S,5R,6R)-4-carbamoyloxy-6-ethyl-2-hydroxy-5-methyloxan-3-yl] acetate
CID 118894761
[(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate
CID 67967713
[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-sulfanyloxan-3-yl] acetate
CID 158354110
(2-amino-6-ethyl-4,5-dimethyloxan-3-yl) acetate
CID 158170533
[(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate
CID 58498448
[(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
CID 148638377
[(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate
CID 59591654
2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid
CID 15343953
[(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
CID 70905933
[(2R,3S,4S,5R,6S)-5-acetyloxy-2-methoxy-3,6-dimethyloxan-4-yl] acetate
CID 158380214

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate (CID 121295685) is [(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate is CC[C@H]1OC(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1C.
What is the InChIKey of [(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate?
The InChIKey is JRLCDWXFGUCZDE-HIPXPENKSA-N. The full InChI is InChI=1S/C13H22O5/c1-6-11-7(2)12(17-9(4)14)13(8(3)16-11)18-10(5)15/h7-8,11-13H,6H2,1-5H3/t7-,8?,11+,12-,13-/m0/s1.
What are the key properties of [(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate?
[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate has a molecular weight of 258.31 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate is sourced from PubChem (CID 121295685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).