(3-acetyloxy-6-propoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate

C13H20O6 — CID 135015555

IUPAC(3-acetyloxy-6-propoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCCCOC1C=CC(OC(C)=O)C(COC(C)=O)O1
InChIInChI=1S/C13H20O6/c1-4-7-16-13-6-5-11(18-10(3)15)12(19-13)8-17-9(2)14/h5-6,11-13H,4,7-8H2,1-3H3
InChIKeyZKNHSVYHUUYOPH-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.19
Rot. Bonds6

About (3-acetyloxy-6-propoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate

(3-acetyloxy-6-propoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate (PubChem CID 135015555) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is (3-acetyloxy-6-propoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate.

Molecular Properties

Compound Name(3-acetyloxy-6-propoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
PubChem CID135015555
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(3-acetyloxy-6-propoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCCCOC1C=CC(OC(C)=O)C(COC(C)=O)O1
InChIInChI=1S/C13H20O6/c1-4-7-16-13-6-5-11(18-10(3)15)12(19-13)8-17-9(2)14/h5-6,11-13H,4,7-8H2,1-3H3
InChIKeyZKNHSVYHUUYOPH-UHFFFAOYSA-N
XLogP1.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dimethoxy-2,5-dihydrofuran-2-yl)methyl acetate
CID 12809174
Ethyl 4,6-di-O-acetyl-2,3-dideoxy-alpha-D-erythro-hex-2-enopyranoside
CID 11821262
2H-Pyran-2-methanol, 3-(acetyloxy)-6-ethoxy-3,6-dihydro-, acetate
CID 349896
[2-(ethoxycarbonyloxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
CID 16758931
(3-acetoxy-6-hex-5-enoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 388309
alpha-D-erythro-Hex-2-enopyranose, 3-deoxy-, tetraacetate
CID 566840
[(2S,3R,6R)-2-methyl-6-propoxy-3,6-dihydro-2H-pyran-3-yl] acetate
CID 53323131
[(2R,3S,6R)-3-acetyloxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11807214
beta-D-Erythro-Hex-2-enopyranoside, methyl 2,3-dideoxy-, diacetate
CID 567640
[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897405
((2R,3S)-3-Acetoxy-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 101013575
[(2R,3S,6R)-2-(ethoxycarbonyloxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
CID 9548537

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-6-propoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The IUPAC name of (3-acetyloxy-6-propoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate (CID 135015555) is (3-acetyloxy-6-propoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate.
What is the SMILES notation for (3-acetyloxy-6-propoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The canonical SMILES for (3-acetyloxy-6-propoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate is CCCOC1C=CC(OC(C)=O)C(COC(C)=O)O1.
What is the InChIKey of (3-acetyloxy-6-propoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The InChIKey is ZKNHSVYHUUYOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-4-7-16-13-6-5-11(18-10(3)15)12(19-13)8-17-9(2)14/h5-6,11-13H,4,7-8H2,1-3H3.
What are the key properties of (3-acetyloxy-6-propoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
(3-acetyloxy-6-propoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate has a molecular weight of 272.30 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-6-propoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate is sourced from PubChem (CID 135015555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).