dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate

C26H20O5 — CID 15566984

IUPACdimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccccc3)OC1(c1ccccc1)c1ccccc12
InChIInChI=1S/C26H20O5/c1-29-23(27)21-22(24(28)30-2)26(18-13-7-4-8-14-18)20-16-10-9-15-19(20)25(21,31-26)17-11-5-3-6-12-17/h3-16H,1-2H3
InChIKeyHKQRQHCSGUBARR-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.86
Rot. Bonds4

About dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate

dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate (PubChem CID 15566984) has the molecular formula C26H20O5 and a molecular weight of 412.44 g/mol. Its IUPAC name is dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
PubChem CID15566984
Molecular FormulaC26H20O5
Molecular Weight412.44 g/mol
Exact Mass412.13
IUPAC Namedimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccccc3)OC1(c1ccccc1)c1ccccc12
InChIInChI=1S/C26H20O5/c1-29-23(27)21-22(24(28)30-2)26(18-13-7-4-8-14-18)20-16-10-9-15-19(20)25(21,31-26)17-11-5-3-6-12-17/h3-16H,1-2H3
InChIKeyHKQRQHCSGUBARR-UHFFFAOYSA-N
XLogP3.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 1,8-diphenyl-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 (1S,8R)-1-(acetyloxymethyl)-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 134869445
ethyl (1R,8S)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 40734135
ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 40734136
methyl 1,1-dioxo-3,3-diphenyl-2,1lambda6-benzoxathiole-7-carboxylate
CID 15092369
methyl (1R)-1-oxo-3,3-diphenyl-2,1λ4-benzoxathiole-7-carboxylate
CID 11879299
dimethyl 1-[(Z)-1-(3,4-dihydro-2H-pyran-6-yl)-1-methoxyhex-1-en-2-yl]-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 177498166
dimethyl (1S,9R)-1-methoxy-9-(2-methoxycarbonylphenyl)-7-oxo-12-oxatricyclo[7.2.1.02,8]dodeca-2(8),3,5,10-tetraene-10,11-dicarboxylate
CID 100981651
dimethyl (1R,8R)-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 98487675
dimethyl 4-methoxy-5-oxo-2-phenylfuran-2,3-dicarboxylate
CID 10662400
dimethyl (1S,8S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 10426146
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 (2'S,3R)-2-oxo-2'-phenylspiro[1H-indole-3,5'-2H-furan]-3',4'-dicarboxylate
CID 11291905

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The IUPAC name of dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate (CID 15566984) is dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The canonical SMILES for dimethyl 1,8-diphenyl-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(c3ccccc3)OC1(c1ccccc1)c1ccccc12.
What is the InChIKey of dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The InChIKey is HKQRQHCSGUBARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O5/c1-29-23(27)21-22(24(28)30-2)26(18-13-7-4-8-14-18)20-16-10-9-15-19(20)25(21,31-26)17-11-5-3-6-12-17/h3-16H,1-2H3.
What are the key properties of dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate has a molecular weight of 412.44 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate is sourced from PubChem (CID 15566984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).