2-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)ethyl acetate

C16H26O7 — CID 91012340

IUPAC2-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)ethyl acetate
SMILESCCC1OC(CCOC(C)=O)C(OC(C)=O)C(OC(C)=O)C1C
InChIInChI=1S/C16H26O7/c1-6-13-9(2)15(21-11(4)18)16(22-12(5)19)14(23-13)7-8-20-10(3)17/h9,13-16H,6-8H2,1-5H3
InChIKeyQVWYGINMPWKNKX-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.62
Rot. Bonds6

About 2-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)ethyl acetate

2-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)ethyl acetate (PubChem CID 91012340) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)ethyl acetate.

Molecular Properties

Compound Name2-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)ethyl acetate
PubChem CID91012340
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name2-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)ethyl acetate
SMILESCCC1OC(CCOC(C)=O)C(OC(C)=O)C(OC(C)=O)C1C
InChIInChI=1S/C16H26O7/c1-6-13-9(2)15(21-11(4)18)16(22-12(5)19)14(23-13)7-8-20-10(3)17/h9,13-16H,6-8H2,1-5H3
InChIKeyQVWYGINMPWKNKX-UHFFFAOYSA-N
XLogP1.62
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[3,4,5-Triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
CID 58743771
[(3R,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyloxan-4-yl] acetate
CID 117714136
[(3R,6S)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]methyl acetate
CID 135018399
(3,4-Diacetyloxy-5-fluoro-6-propan-2-yloxan-2-yl)methyl acetate
CID 156848823
[(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate
CID 166912396
(4-Acetyloxy-2-ethyl-5-fluoro-6-propan-2-yloxan-3-yl) acetate
CID 170261293
[(2S)-2-acetyloxy-3-[(3S)-4-acetyloxy-5-fluoro-3-methyloxan-2-yl]propyl] acetate
CID 173935624
[(2S,6R)-3,4-diacetyloxy-6-fluoro-7-methoxy-5-methylheptan-2-yl] acetate
CID 174020740
[(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate
CID 91063704
2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate
CID 134835974
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-tetradecylhexadecoxy)oxan-2-yl]methyl acetate
CID 134938312
[(3R,6S)-4,5-diacetyloxy-3,6-dimethyloxan-2-yl]methyl acetate
CID 134975373

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)ethyl acetate?
The IUPAC name of 2-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)ethyl acetate (CID 91012340) is 2-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)ethyl acetate.
What is the SMILES notation for 2-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)ethyl acetate?
The canonical SMILES for 2-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)ethyl acetate is CCC1OC(CCOC(C)=O)C(OC(C)=O)C(OC(C)=O)C1C.
What is the InChIKey of 2-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)ethyl acetate?
The InChIKey is QVWYGINMPWKNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O7/c1-6-13-9(2)15(21-11(4)18)16(22-12(5)19)14(23-13)7-8-20-10(3)17/h9,13-16H,6-8H2,1-5H3.
What are the key properties of 2-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)ethyl acetate?
2-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)ethyl acetate has a molecular weight of 330.38 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)ethyl acetate is sourced from PubChem (CID 91012340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).