dimethyl 1-benzyl-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate

C23H22O7 — CID 23259703

IUPACdimethyl 1-benzyl-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(Cc3ccccc3)OC1c1cc(OC)c(OC)cc12
InChIInChI=1S/C23H22O7/c1-26-16-10-14-15(11-17(16)27-2)23(12-13-8-6-5-7-9-13)19(22(25)29-4)18(20(14)30-23)21(24)28-3/h5-11,20H,12H2,1-4H3
InChIKeyWOTCLDXYSYYZET-UHFFFAOYSA-N
MW410.42 g/mol
LogP2.87
Rot. Bonds6

About dimethyl 1-benzyl-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate

dimethyl 1-benzyl-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate (PubChem CID 23259703) has the molecular formula C23H22O7 and a molecular weight of 410.42 g/mol. Its IUPAC name is dimethyl 1-benzyl-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
PubChem CID23259703
Molecular FormulaC23H22O7
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Namedimethyl 1-benzyl-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(Cc3ccccc3)OC1c1cc(OC)c(OC)cc12
InChIInChI=1S/C23H22O7/c1-26-16-10-14-15(11-17(16)27-2)23(12-13-8-6-5-7-9-13)19(22(25)29-4)18(20(14)30-23)21(24)28-3/h5-11,20H,12H2,1-4H3
InChIKeyWOTCLDXYSYYZET-UHFFFAOYSA-N
XLogP2.87
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 1-benzyl-4,5-dimethoxy-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 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 13448874
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
methyl 10-methoxy-8-methyl-3-phenylmethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9-carboxylate
CID 135035851
tetramethyl 2-phenyl-2H-furan-3,4,5,5-tetracarboxylate
CID 12820172
dimethyl 5,5-dimethoxy-2-(4-phenylmethoxyphenyl)-2H-furan-3,4-dicarboxylate
CID 101093466
methyl (2S)-2-(2,3-dimethoxyphenyl)-4-ethoxy-5,5-dimethyl-2H-furan-3-carboxylate
CID 134953195
dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 15566984
dimethyl (1R,8R,9S,10S)-4,5-dimethoxy-1-pyridin-4-yl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
CID 101182871
dimethyl (2'S,3R)-2-oxo-2'-phenylspiro[1H-indole-3,5'-2H-furan]-3',4'-dicarboxylate
CID 11291905
dimethyl 1-benzyl-5-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 22813450
dimethyl 1-benzyl-5-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 20525528

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate (CID 23259703) is dimethyl 1-benzyl-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(Cc3ccccc3)OC1c1cc(OC)c(OC)cc12.
What is the InChIKey of dimethyl 1-benzyl-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The InChIKey is WOTCLDXYSYYZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O7/c1-26-16-10-14-15(11-17(16)27-2)23(12-13-8-6-5-7-9-13)19(22(25)29-4)18(20(14)30-23)21(24)28-3/h5-11,20H,12H2,1-4H3.
What are the key properties of dimethyl 1-benzyl-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
dimethyl 1-benzyl-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate has a molecular weight of 410.42 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate is sourced from PubChem (CID 23259703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).