[3-acetyloxy-6-(2-ethylhexoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C18H30O6 — CID 135015335

IUPAC[3-acetyloxy-6-(2-ethylhexoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCCCC(CC)COC1C=CC(OC(C)=O)C(COC(C)=O)O1
InChIInChI=1S/C18H30O6/c1-5-7-8-15(6-2)11-22-18-10-9-16(23-14(4)20)17(24-18)12-21-13(3)19/h9-10,15-18H,5-8,11-12H2,1-4H3
InChIKeyUYTRILAISKWFDW-UHFFFAOYSA-N
MW342.43 g/mol
LogP3.00
Rot. Bonds10

About [3-acetyloxy-6-(2-ethylhexoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[3-acetyloxy-6-(2-ethylhexoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 135015335) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is [3-acetyloxy-6-(2-ethylhexoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-6-(2-ethylhexoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID135015335
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name[3-acetyloxy-6-(2-ethylhexoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCCCC(CC)COC1C=CC(OC(C)=O)C(COC(C)=O)O1
InChIInChI=1S/C18H30O6/c1-5-7-8-15(6-2)11-22-18-10-9-16(23-14(4)20)17(24-18)12-21-13(3)19/h9-10,15-18H,5-8,11-12H2,1-4H3
InChIKeyUYTRILAISKWFDW-UHFFFAOYSA-N
XLogP3.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-6-(2-ethylhexoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-6-(2-ethylhexoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 135015335) is [3-acetyloxy-6-(2-ethylhexoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-6-(2-ethylhexoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-6-(2-ethylhexoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CCCCC(CC)COC1C=CC(OC(C)=O)C(COC(C)=O)O1.
What is the InChIKey of [3-acetyloxy-6-(2-ethylhexoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is UYTRILAISKWFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-5-7-8-15(6-2)11-22-18-10-9-16(23-14(4)20)17(24-18)12-21-13(3)19/h9-10,15-18H,5-8,11-12H2,1-4H3.
What are the key properties of [3-acetyloxy-6-(2-ethylhexoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[3-acetyloxy-6-(2-ethylhexoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 342.43 g/mol, XLogP of 3.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-6-(2-ethylhexoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 135015335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).