methyl 3-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate

C12H16O4 — CID 59961932

IUPACmethyl 3-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
SMILESCOC(=O)C1=COC2OC(C)C3CCC1C23
InChIInChI=1S/C12H16O4/c1-6-7-3-4-8-9(11(13)14-2)5-15-12(16-6)10(7)8/h5-8,10,12H,3-4H2,1-2H3
InChIKeyKTHROAREMRFLFL-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.46
Rot. Bonds1

About methyl 3-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate

methyl 3-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate (PubChem CID 59961932) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 3-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
PubChem CID59961932
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 3-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
SMILESCOC(=O)C1=COC2OC(C)C3CCC1C23
InChIInChI=1S/C12H16O4/c1-6-7-3-4-8-9(11(13)14-2)5-15-12(16-6)10(7)8/h5-8,10,12H,3-4H2,1-2H3
InChIKeyKTHROAREMRFLFL-UHFFFAOYSA-N
XLogP1.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,7S)-7-methyl-1-(3-methylbutanoyloxy)-6-oxo-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
CID 137661478
euplotin A
CID 21773742
Deoxyloganin tetraacetate
CID 443329
8-Epideoxyloganin tetraacetate
CID 443333
[(1S,3R,4S,7S,11R)-8-(4-methylpentanoyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate
CID 21773741
methyl (1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 11746726
methyl (1R,3S,4R,7S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 168916446
methyl (1R,3R,4R,7S,11S)-3-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 168916506
[(4S,6S,7R,8S,11S)-6-methyl-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-8-yl] acetate
CID 11322357
methyl (1S,4aS,6S,7R,7aS)-1,6-diacetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 10064089
methyl (1S,4aS,5R,7S,7aR)-1,5-diacetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 11723018
[(1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]methyl acetate
CID 10923066

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
The IUPAC name of methyl 3-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate (CID 59961932) is methyl 3-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate.
What is the SMILES notation for methyl 3-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
The canonical SMILES for methyl 3-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate is COC(=O)C1=COC2OC(C)C3CCC1C23.
What is the InChIKey of methyl 3-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
The InChIKey is KTHROAREMRFLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-6-7-3-4-8-9(11(13)14-2)5-15-12(16-6)10(7)8/h5-8,10,12H,3-4H2,1-2H3.
What are the key properties of methyl 3-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
methyl 3-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate is sourced from PubChem (CID 59961932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).