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

C11H16O5 — CID 14762623

IUPAC(3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(C)C=CC1OC(C)=O
InChIInChI=1S/C11H16O5/c1-7-4-5-10(16-9(3)13)11(15-7)6-14-8(2)12/h4-5,7,10-11H,6H2,1-3H3
InChIKeyBNJLSSYJNNATDD-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.82
Rot. Bonds3

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

(3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate (PubChem CID 14762623) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate.

Molecular Properties

Compound Name(3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
PubChem CID14762623
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(C)C=CC1OC(C)=O
InChIInChI=1S/C11H16O5/c1-7-4-5-10(16-9(3)13)11(15-7)6-14-8(2)12/h4-5,7,10-11H,6H2,1-3H3
InChIKeyBNJLSSYJNNATDD-UHFFFAOYSA-N
XLogP0.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-2-[(Z,3R)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 10403120
cis-3,5-Diacetoxy-1-cyclopentene
CID 10192610
2-(Prop-2-enoxymethyl)-2,3-dihydropyran-6-one
CID 12213804
Pectinolide A
CID 10041041
3,4-Di-O-acetyl-L-arabinal
CID 7168229
[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate
CID 162664466
Ethyl 4,6-di-O-acetyl-2,3-dideoxy-alpha-D-erythro-hex-2-enopyranoside
CID 11821262
[(3S,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate
CID 23426432
[(3R,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate
CID 150297779
2H-Pyran-2-methanol, 3-(acetyloxy)-6-ethoxy-3,6-dihydro-, acetate
CID 349896
(3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 16758832
[2-(ethoxycarbonyloxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
CID 16758931

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The IUPAC name of (3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate (CID 14762623) is (3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate.
What is the SMILES notation for (3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The canonical SMILES for (3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate is CC(=O)OCC1OC(C)C=CC1OC(C)=O.
What is the InChIKey of (3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The InChIKey is BNJLSSYJNNATDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-7-4-5-10(16-9(3)13)11(15-7)6-14-8(2)12/h4-5,7,10-11H,6H2,1-3H3.
What are the key properties of (3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
(3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate has a molecular weight of 228.24 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate is sourced from PubChem (CID 14762623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).