dimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate

C18H20O5 — CID 13448874

IUPACdimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILESCCCCC12OC(C(C(=O)OC)=C1C(=O)OC)c1ccccc12
InChIInChI=1S/C18H20O5/c1-4-5-10-18-12-9-7-6-8-11(12)15(23-18)13(16(19)21-2)14(18)17(20)22-3/h6-9,15H,4-5,10H2,1-3H3
InChIKeyWATLNHQNINONME-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.80
Rot. Bonds5

About dimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate

dimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate (PubChem CID 13448874) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is dimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
PubChem CID13448874
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Namedimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILESCCCCC12OC(C(C(=O)OC)=C1C(=O)OC)c1ccccc12
InChIInChI=1S/C18H20O5/c1-4-5-10-18-12-9-7-6-8-11(12)15(23-18)13(16(19)21-2)14(18)17(20)22-3/h6-9,15H,4-5,10H2,1-3H3
InChIKeyWATLNHQNINONME-UHFFFAOYSA-N
XLogP2.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate with MolForge

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Related Compounds

dimethyl (1R,8R)-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 98487675
dimethyl (1S,8S)-1-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 10040793
dimethyl 1-benzyl-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 23259703
dimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate
CID 623667
dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 15566984
tetramethyl 2-phenyl-2H-furan-3,4,5,5-tetracarboxylate
CID 12820172
dimethyl 1-formyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate
CID 12628125
dimethyl (2'S,3R)-2-oxo-2'-phenylspiro[1H-indole-3,5'-2H-furan]-3',4'-dicarboxylate
CID 11291905
methyl benzoate;pentane
CID 142510193
dimethyl 1-(1-iodo-2-methylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate
CID 102062827
dimethyl (1S,2S,6R,7R)-4-butyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate
CID 101251136
dimethyl 13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,11-dicarboxylate
CID 102242359

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The IUPAC name of dimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate (CID 13448874) is dimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The canonical SMILES for dimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate is CCCCC12OC(C(C(=O)OC)=C1C(=O)OC)c1ccccc12.
What is the InChIKey of dimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The InChIKey is WATLNHQNINONME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-4-5-10-18-12-9-7-6-8-11(12)15(23-18)13(16(19)21-2)14(18)17(20)22-3/h6-9,15H,4-5,10H2,1-3H3.
What are the key properties of dimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
dimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate has a molecular weight of 316.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate is sourced from PubChem (CID 13448874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).