[2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate

C16H18O5 — CID 72790448

IUPAC[2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)OC1C=CC(=O)OC1C1C2C=CC=CC(O2)C1C
InChIInChI=1S/C16H18O5/c1-9-11-5-3-4-6-12(20-11)15(9)16-13(19-10(2)17)7-8-14(18)21-16/h3-9,11-13,15-16H,1-2H3
InChIKeyMQZRLGPPQPUHBI-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.55
Rot. Bonds2

About [2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate

[2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate (PubChem CID 72790448) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is [2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate.

Molecular Properties

Compound Name[2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate
PubChem CID72790448
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Name[2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)OC1C=CC(=O)OC1C1C2C=CC=CC(O2)C1C
InChIInChI=1S/C16H18O5/c1-9-11-5-3-4-6-12(20-11)15(9)16-13(19-10(2)17)7-8-14(18)21-16/h3-9,11-13,15-16H,1-2H3
InChIKeyMQZRLGPPQPUHBI-UHFFFAOYSA-N
XLogP1.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate?
The IUPAC name of [2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate (CID 72790448) is [2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate.
What is the SMILES notation for [2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate?
The canonical SMILES for [2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate is CC(=O)OC1C=CC(=O)OC1C1C2C=CC=CC(O2)C1C.
What is the InChIKey of [2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate?
The InChIKey is MQZRLGPPQPUHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-9-11-5-3-4-6-12(20-11)15(9)16-13(19-10(2)17)7-8-14(18)21-16/h3-9,11-13,15-16H,1-2H3.
What are the key properties of [2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate?
[2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate has a molecular weight of 290.32 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate is sourced from PubChem (CID 72790448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).