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

C18H22O5 — CID 16758930

IUPAC[3-acetyloxy-6-[2-(cyclohexen-1-yl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(C#CC2=CCCCC2)C=CC1OC(C)=O
InChIInChI=1S/C18H22O5/c1-13(19)21-12-18-17(22-14(2)20)11-10-16(23-18)9-8-15-6-4-3-5-7-15/h6,10-11,16-18H,3-5,7,12H2,1-2H3
InChIKeyGTZYQUOYZHVAFZ-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.31
Rot. Bonds3

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

[3-acetyloxy-6-[2-(cyclohexen-1-yl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 16758930) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is [3-acetyloxy-6-[2-(cyclohexen-1-yl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-6-[2-(cyclohexen-1-yl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID16758930
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name[3-acetyloxy-6-[2-(cyclohexen-1-yl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(C#CC2=CCCCC2)C=CC1OC(C)=O
InChIInChI=1S/C18H22O5/c1-13(19)21-12-18-17(22-14(2)20)11-10-16(23-18)9-8-15-6-4-3-5-7-15/h6,10-11,16-18H,3-5,7,12H2,1-2H3
InChIKeyGTZYQUOYZHVAFZ-UHFFFAOYSA-N
XLogP2.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.31
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-[2-(cyclohexen-1-yl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-6-[2-(cyclohexen-1-yl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 16758930) is [3-acetyloxy-6-[2-(cyclohexen-1-yl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-6-[2-(cyclohexen-1-yl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-6-[2-(cyclohexen-1-yl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1OC(C#CC2=CCCCC2)C=CC1OC(C)=O.
What is the InChIKey of [3-acetyloxy-6-[2-(cyclohexen-1-yl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is GTZYQUOYZHVAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-13(19)21-12-18-17(22-14(2)20)11-10-16(23-18)9-8-15-6-4-3-5-7-15/h6,10-11,16-18H,3-5,7,12H2,1-2H3.
What are the key properties of [3-acetyloxy-6-[2-(cyclohexen-1-yl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[3-acetyloxy-6-[2-(cyclohexen-1-yl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 318.37 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-6-[2-(cyclohexen-1-yl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 16758930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).