(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) acetate

C11H14O4 — CID 170231141

IUPAC(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) acetate
SMILESCC(=O)OC1C2CC3OC(=O)C(C2C)C31
InChIInChI=1S/C11H14O4/c1-4-6-3-7-9(8(4)11(13)15-7)10(6)14-5(2)12/h4,6-10H,3H2,1-2H3
InChIKeyMRDUBZQPJIFNNP-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.75
Rot. Bonds1

About (9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) acetate

(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) acetate (PubChem CID 170231141) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) acetate.

Molecular Properties

Compound Name(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) acetate
PubChem CID170231141
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) acetate
SMILESCC(=O)OC1C2CC3OC(=O)C(C2C)C31
InChIInChI=1S/C11H14O4/c1-4-6-3-7-9(8(4)11(13)15-7)10(6)14-5(2)12/h4,6-10H,3H2,1-2H3
InChIKeyMRDUBZQPJIFNNP-UHFFFAOYSA-N
XLogP0.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(8,9-dimethyl-2-oxo-3-oxabicyclo[4.2.1]nonan-5-yl) acetate
CID 123437537
(1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate
CID 74074172
[(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15408817
[(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate
CID 853444
[(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate
CID 56653848
[(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate
CID 72708602
(12,20-diacetyloxy-3,5,8,11,13,16,19,21,24-nonamethyl-2,10,18-trioxo-1,9,17-trioxacyclotetracos-4-yl) acetate
CID 10818360
[(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate
CID 100977147
(2,3,5-trimethylcyclopentyl) acetate
CID 131862740
(2-acetyloxy-4-fluoro-5-oxooxolan-3-yl) acetate
CID 123880527
(5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl) acetate
CID 14344395
2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 170203007

Frequently Asked Questions

What is the IUPAC name of (9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) acetate?
The IUPAC name of (9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) acetate (CID 170231141) is (9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) acetate.
What is the SMILES notation for (9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) acetate?
The canonical SMILES for (9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) acetate is CC(=O)OC1C2CC3OC(=O)C(C2C)C31.
What is the InChIKey of (9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) acetate?
The InChIKey is MRDUBZQPJIFNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-4-6-3-7-9(8(4)11(13)15-7)10(6)14-5(2)12/h4,6-10H,3H2,1-2H3.
What are the key properties of (9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) acetate?
(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) acetate has a molecular weight of 210.23 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) acetate is sourced from PubChem (CID 170231141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).