[(2R,3R,4S)-2-acetyloxy-5,5-diethyl-4-methyloxolan-3-yl] acetate

C13H22O5 — CID 170387565

IUPAC[(2R,3R,4S)-2-acetyloxy-5,5-diethyl-4-methyloxolan-3-yl] acetate
SMILESCCC1(CC)O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C13H22O5/c1-6-13(7-2)8(3)11(16-9(4)14)12(18-13)17-10(5)15/h8,11-12H,6-7H2,1-5H3/t8-,11+,12-/m0/s1
InChIKeyOHFSEGZSYWBKAG-AXTRIDKLSA-N
MW258.31 g/mol
LogP2.03
Rot. Bonds4

About [(2R,3R,4S)-2-acetyloxy-5,5-diethyl-4-methyloxolan-3-yl] acetate

[(2R,3R,4S)-2-acetyloxy-5,5-diethyl-4-methyloxolan-3-yl] acetate (PubChem CID 170387565) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is [(2R,3R,4S)-2-acetyloxy-5,5-diethyl-4-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-2-acetyloxy-5,5-diethyl-4-methyloxolan-3-yl] acetate
PubChem CID170387565
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name[(2R,3R,4S)-2-acetyloxy-5,5-diethyl-4-methyloxolan-3-yl] acetate
SMILESCCC1(CC)O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C13H22O5/c1-6-13(7-2)8(3)11(16-9(4)14)12(18-13)17-10(5)15/h8,11-12H,6-7H2,1-5H3/t8-,11+,12-/m0/s1
InChIKeyOHFSEGZSYWBKAG-AXTRIDKLSA-N
XLogP2.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(4R)-2-acetyloxy-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 89495456
[(2S,3R,4S,5S)-2-acetyloxy-5-ethenyl-5-ethyl-4-methyloxolan-3-yl] acetate
CID 170387641
[(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate
CID 90443543
[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate
CID 90402087
[(2S,4S)-2-acetyloxy-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 89395404
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(3S)-3,5,5-trimethyloxolan-2-yl] acetate
CID 100974772
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2-acetyloxy-5,5-diethyl-4-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S)-2-acetyloxy-5,5-diethyl-4-methyloxolan-3-yl] acetate (CID 170387565) is [(2R,3R,4S)-2-acetyloxy-5,5-diethyl-4-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S)-2-acetyloxy-5,5-diethyl-4-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S)-2-acetyloxy-5,5-diethyl-4-methyloxolan-3-yl] acetate is CCC1(CC)O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3R,4S)-2-acetyloxy-5,5-diethyl-4-methyloxolan-3-yl] acetate?
The InChIKey is OHFSEGZSYWBKAG-AXTRIDKLSA-N. The full InChI is InChI=1S/C13H22O5/c1-6-13(7-2)8(3)11(16-9(4)14)12(18-13)17-10(5)15/h8,11-12H,6-7H2,1-5H3/t8-,11+,12-/m0/s1.
What are the key properties of [(2R,3R,4S)-2-acetyloxy-5,5-diethyl-4-methyloxolan-3-yl] acetate?
[(2R,3R,4S)-2-acetyloxy-5,5-diethyl-4-methyloxolan-3-yl] acetate has a molecular weight of 258.31 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2-acetyloxy-5,5-diethyl-4-methyloxolan-3-yl] acetate is sourced from PubChem (CID 170387565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).