ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate

C31H24O3 — CID 40734136

IUPACethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)[C@@]2(c3ccccc3)O[C@]1(c1ccccc1)c1ccccc12
InChIInChI=1S/C31H24O3/c1-2-33-29(32)28-27(22-14-6-3-7-15-22)30(23-16-8-4-9-17-23)25-20-12-13-21-26(25)31(28,34-30)24-18-10-5-11-19-24/h3-21H,2H2,1H3/t30-,31+/m0/s1
InChIKeyFOUUOIDVZJCPLU-IOWSJCHKSA-N
MW444.53 g/mol
LogP6.23
Rot. Bonds5

About ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate

ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate (PubChem CID 40734136) has the molecular formula C31H24O3 and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate.

Molecular Properties

Compound Nameethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
PubChem CID40734136
Molecular FormulaC31H24O3
Molecular Weight444.53 g/mol
Exact Mass444.17
IUPAC Nameethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)[C@@]2(c3ccccc3)O[C@]1(c1ccccc1)c1ccccc12
InChIInChI=1S/C31H24O3/c1-2-33-29(32)28-27(22-14-6-3-7-15-22)30(23-16-8-4-9-17-23)25-20-12-13-21-26(25)31(28,34-30)24-18-10-5-11-19-24/h3-21H,2H2,1H3/t30-,31+/m0/s1
InChIKeyFOUUOIDVZJCPLU-IOWSJCHKSA-N
XLogP6.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate with MolForge

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Related Compounds

ethyl (1R,8S)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 40734135
dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 15566984
CID 100922090
CID 100922090
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
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 2-[4-(1-ethoxycarbonyl-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindol-2-yl)phenyl]-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate
CID 122389598
ethyl 2-amino-5-(4-methylphenyl)-4,4-diphenylpyrrole-3-carboxylate
CID 101194388
diethyl 1-(4-phenylphenyl)pyrrole-2,5-dicarboxylate
CID 10784928
ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
CID 6451155
diethyl 2-[(1,9-diphenyl-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-yl)methyl]propanedioate
CID 91745904
ethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate
CID 131845862
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate?
The IUPAC name of ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate (CID 40734136) is ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate.
What is the SMILES notation for ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate?
The canonical SMILES for ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate is CCOC(=O)C1=C(c2ccccc2)[C@@]2(c3ccccc3)O[C@]1(c1ccccc1)c1ccccc12.
What is the InChIKey of ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate?
The InChIKey is FOUUOIDVZJCPLU-IOWSJCHKSA-N. The full InChI is InChI=1S/C31H24O3/c1-2-33-29(32)28-27(22-14-6-3-7-15-22)30(23-16-8-4-9-17-23)25-20-12-13-21-26(25)31(28,34-30)24-18-10-5-11-19-24/h3-21H,2H2,1H3/t30-,31+/m0/s1.
What are the key properties of ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate?
ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate is sourced from PubChem (CID 40734136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).