(10R)-10-ethoxy-1-methyl-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-5,9-dione

C13H16O4 — CID 135042013

IUPAC(10R)-10-ethoxy-1-methyl-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-5,9-dione
SMILESCCO[C@@H]1CC2OC(=O)C1(C)C1=C2C(=O)CC1
InChIInChI=1S/C13H16O4/c1-3-16-10-6-9-11-7(4-5-8(11)14)13(10,2)12(15)17-9/h9-10H,3-6H2,1-2H3/t9?,10-,13?/m1/s1
InChIKeyZBQPGUPCCPUMHN-RUETXSTFSA-N
MW236.27 g/mol
LogP1.39
Rot. Bonds2

About (10R)-10-ethoxy-1-methyl-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-5,9-dione

(10R)-10-ethoxy-1-methyl-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-5,9-dione (PubChem CID 135042013) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (10R)-10-ethoxy-1-methyl-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-5,9-dione.

Molecular Properties

Compound Name(10R)-10-ethoxy-1-methyl-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-5,9-dione
PubChem CID135042013
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(10R)-10-ethoxy-1-methyl-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-5,9-dione
SMILESCCO[C@@H]1CC2OC(=O)C1(C)C1=C2C(=O)CC1
InChIInChI=1S/C13H16O4/c1-3-16-10-6-9-11-7(4-5-8(11)14)13(10,2)12(15)17-9/h9-10H,3-6H2,1-2H3/t9?,10-,13?/m1/s1
InChIKeyZBQPGUPCCPUMHN-RUETXSTFSA-N
XLogP1.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (10R)-10-ethoxy-1-methyl-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-5,9-dione with MolForge

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Related Compounds

dimethyl (10R,11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate
CID 135023743
tert-butyl (10R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate
CID 135023805
methyl (10R)-1,10-dimethyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate
CID 135023887
Dimethyl 1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate
CID 135024277
ditert-butyl (10R,11R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate
CID 135024307
methyl (10R)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate
CID 135024398
methyl (11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-11-carboxylate
CID 135024399
methyl (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
CID 10923955
[(4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 10902478
dimethyl (1R,8S)-4,4-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),9-diene-9,10-dicarboxylate
CID 10935216
methyl (4aS,5R)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate
CID 11334988
methyl (4aR,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate
CID 11425982

Frequently Asked Questions

What is the IUPAC name of (10R)-10-ethoxy-1-methyl-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-5,9-dione?
The IUPAC name of (10R)-10-ethoxy-1-methyl-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-5,9-dione (CID 135042013) is (10R)-10-ethoxy-1-methyl-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-5,9-dione.
What is the SMILES notation for (10R)-10-ethoxy-1-methyl-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-5,9-dione?
The canonical SMILES for (10R)-10-ethoxy-1-methyl-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-5,9-dione is CCO[C@@H]1CC2OC(=O)C1(C)C1=C2C(=O)CC1.
What is the InChIKey of (10R)-10-ethoxy-1-methyl-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-5,9-dione?
The InChIKey is ZBQPGUPCCPUMHN-RUETXSTFSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-16-10-6-9-11-7(4-5-8(11)14)13(10,2)12(15)17-9/h9-10H,3-6H2,1-2H3/t9?,10-,13?/m1/s1.
What are the key properties of (10R)-10-ethoxy-1-methyl-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-5,9-dione?
(10R)-10-ethoxy-1-methyl-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-5,9-dione has a molecular weight of 236.27 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-10-ethoxy-1-methyl-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-5,9-dione is sourced from PubChem (CID 135042013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).