[(2R,3S,6R)-6-(2-oxobutyl)-2-pentyloxan-3-yl] acetate

C16H28O4 — CID 56927485

IUPAC[(2R,3S,6R)-6-(2-oxobutyl)-2-pentyloxan-3-yl] acetate
SMILESCCCCC[C@H]1O[C@@H](CC(=O)CC)CC[C@@H]1OC(C)=O
InChIInChI=1S/C16H28O4/c1-4-6-7-8-15-16(19-12(3)17)10-9-14(20-15)11-13(18)5-2/h14-16H,4-11H2,1-3H3/t14-,15-,16+/m1/s1
InChIKeyOPMGIAKURQCVHW-OAGGEKHMSA-N
MW284.40 g/mol
LogP3.42
Rot. Bonds8

About [(2R,3S,6R)-6-(2-oxobutyl)-2-pentyloxan-3-yl] acetate

[(2R,3S,6R)-6-(2-oxobutyl)-2-pentyloxan-3-yl] acetate (PubChem CID 56927485) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is [(2R,3S,6R)-6-(2-oxobutyl)-2-pentyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-6-(2-oxobutyl)-2-pentyloxan-3-yl] acetate
PubChem CID56927485
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name[(2R,3S,6R)-6-(2-oxobutyl)-2-pentyloxan-3-yl] acetate
SMILESCCCCC[C@H]1O[C@@H](CC(=O)CC)CC[C@@H]1OC(C)=O
InChIInChI=1S/C16H28O4/c1-4-6-7-8-15-16(19-12(3)17)10-9-14(20-15)11-13(18)5-2/h14-16H,4-11H2,1-3H3/t14-,15-,16+/m1/s1
InChIKeyOPMGIAKURQCVHW-OAGGEKHMSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyloxan-3-yl] acetate
CID 101031088
sodium;hydride;(2-pentylcyclobutyl) acetate
CID 175295819
[(2S,5R,6S)-6-decyl-5-(methoxymethoxy)oxan-2-yl]methanol
CID 11023515
2-(5-decyloxolan-2-yl)acetic acid
CID 14377096
[(2R,3R,4S,6R)-3-acetyloxy-2-(2-oxoethyl)-6-propyloxan-4-yl] acetate
CID 166479158
[(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate
CID 22853396
[(2R,3S,6Z,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate
CID 139587148
[(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate
CID 11090576
1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone
CID 15981538
[2-acetyloxy-4-(pentylcarbamoyl)cyclohexyl] acetate
CID 174290653
[(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate
CID 11119887
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate
CID 10914962

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-6-(2-oxobutyl)-2-pentyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S,6R)-6-(2-oxobutyl)-2-pentyloxan-3-yl] acetate (CID 56927485) is [(2R,3S,6R)-6-(2-oxobutyl)-2-pentyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,6R)-6-(2-oxobutyl)-2-pentyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,6R)-6-(2-oxobutyl)-2-pentyloxan-3-yl] acetate is CCCCC[C@H]1O[C@@H](CC(=O)CC)CC[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6R)-6-(2-oxobutyl)-2-pentyloxan-3-yl] acetate?
The InChIKey is OPMGIAKURQCVHW-OAGGEKHMSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-6-7-8-15-16(19-12(3)17)10-9-14(20-15)11-13(18)5-2/h14-16H,4-11H2,1-3H3/t14-,15-,16+/m1/s1.
What are the key properties of [(2R,3S,6R)-6-(2-oxobutyl)-2-pentyloxan-3-yl] acetate?
[(2R,3S,6R)-6-(2-oxobutyl)-2-pentyloxan-3-yl] acetate has a molecular weight of 284.40 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-6-(2-oxobutyl)-2-pentyloxan-3-yl] acetate is sourced from PubChem (CID 56927485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).