[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-prop-2-ynoxyoxolan-2-yl] acetate

C12H18O4 — CID 159248254

IUPAC[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-prop-2-ynoxyoxolan-2-yl] acetate
SMILESC#CCO[C@H]1[C@H](OC(C)=O)O[C@H](CC)[C@H]1C
InChIInChI=1S/C12H18O4/c1-5-7-14-11-8(3)10(6-2)16-12(11)15-9(4)13/h1,8,10-12H,6-7H2,2-4H3/t8-,10-,11-,12-/m1/s1
InChIKeyKUYKURXKXCNQFK-HJQYOEGKSA-N
MW226.27 g/mol
LogP1.34
Rot. Bonds4

About [(2S,3R,4R,5R)-5-ethyl-4-methyl-3-prop-2-ynoxyoxolan-2-yl] acetate

[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-prop-2-ynoxyoxolan-2-yl] acetate (PubChem CID 159248254) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-5-ethyl-4-methyl-3-prop-2-ynoxyoxolan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-prop-2-ynoxyoxolan-2-yl] acetate
PubChem CID159248254
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-prop-2-ynoxyoxolan-2-yl] acetate
SMILESC#CCO[C@H]1[C@H](OC(C)=O)O[C@H](CC)[C@H]1C
InChIInChI=1S/C12H18O4/c1-5-7-14-11-8(3)10(6-2)16-12(11)15-9(4)13/h1,8,10-12H,6-7H2,2-4H3/t8-,10-,11-,12-/m1/s1
InChIKeyKUYKURXKXCNQFK-HJQYOEGKSA-N
XLogP1.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate
CID 67967713
[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
CID 121295685
(6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate
CID 71289777
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[(3S,6S)-4,5,6-triacetyloxy-2-prop-2-ynyloxan-3-yl] acetate
CID 154721276
[(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate
CID 147794309
[(3R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-prop-2-ynoxyoxan-3-yl] acetate
CID 146170073
[(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate
CID 157456207
(4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate
CID 134186031
[(2R,3R,4R)-2-ethyl-6-hydroxy-3-methyloxan-4-yl] acetate
CID 134194797
[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158494723
[(3S,6S)-4,5-diacetyloxy-6-[(3S,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
CID 146170003

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-5-ethyl-4-methyl-3-prop-2-ynoxyoxolan-2-yl] acetate?
The IUPAC name of [(2S,3R,4R,5R)-5-ethyl-4-methyl-3-prop-2-ynoxyoxolan-2-yl] acetate (CID 159248254) is [(2S,3R,4R,5R)-5-ethyl-4-methyl-3-prop-2-ynoxyoxolan-2-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R)-5-ethyl-4-methyl-3-prop-2-ynoxyoxolan-2-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5R)-5-ethyl-4-methyl-3-prop-2-ynoxyoxolan-2-yl] acetate is C#CCO[C@H]1[C@H](OC(C)=O)O[C@H](CC)[C@H]1C.
What is the InChIKey of [(2S,3R,4R,5R)-5-ethyl-4-methyl-3-prop-2-ynoxyoxolan-2-yl] acetate?
The InChIKey is KUYKURXKXCNQFK-HJQYOEGKSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-7-14-11-8(3)10(6-2)16-12(11)15-9(4)13/h1,8,10-12H,6-7H2,2-4H3/t8-,10-,11-,12-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-5-ethyl-4-methyl-3-prop-2-ynoxyoxolan-2-yl] acetate?
[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-prop-2-ynoxyoxolan-2-yl] acetate has a molecular weight of 226.27 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-5-ethyl-4-methyl-3-prop-2-ynoxyoxolan-2-yl] acetate is sourced from PubChem (CID 159248254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).