[3-acetyloxy-6-(3,3-dimethylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C16H22O5 — CID 16758836

IUPAC[3-acetyloxy-6-(3,3-dimethylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(C#CC(C)(C)C)C=CC1OC(C)=O
InChIInChI=1S/C16H22O5/c1-11(17)19-10-15-14(20-12(2)18)7-6-13(21-15)8-9-16(3,4)5/h6-7,13-15H,10H2,1-5H3
InChIKeyOVHXIQPFJRNNRC-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.85
Rot. Bonds3

About [3-acetyloxy-6-(3,3-dimethylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[3-acetyloxy-6-(3,3-dimethylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 16758836) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is [3-acetyloxy-6-(3,3-dimethylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-6-(3,3-dimethylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID16758836
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name[3-acetyloxy-6-(3,3-dimethylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(C#CC(C)(C)C)C=CC1OC(C)=O
InChIInChI=1S/C16H22O5/c1-11(17)19-10-15-14(20-12(2)18)7-6-13(21-15)8-9-16(3,4)5/h6-7,13-15H,10H2,1-5H3
InChIKeyOVHXIQPFJRNNRC-UHFFFAOYSA-N
XLogP1.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-6-(3,3-dimethylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-6-(3,3-dimethylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 16758836) is [3-acetyloxy-6-(3,3-dimethylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-6-(3,3-dimethylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-6-(3,3-dimethylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1OC(C#CC(C)(C)C)C=CC1OC(C)=O.
What is the InChIKey of [3-acetyloxy-6-(3,3-dimethylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is OVHXIQPFJRNNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-11(17)19-10-15-14(20-12(2)18)7-6-13(21-15)8-9-16(3,4)5/h6-7,13-15H,10H2,1-5H3.
What are the key properties of [3-acetyloxy-6-(3,3-dimethylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[3-acetyloxy-6-(3,3-dimethylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 294.35 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-6-(3,3-dimethylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 16758836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).