ethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate

C24H24O2 — CID 24778104

IUPACethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)[C@@H]2[C@H]3CC[C@@H]([C@H]12)[C@@H]3c1ccccc1
InChIInChI=1S/C24H24O2/c1-2-26-24(25)23-20(16-11-7-4-8-12-16)21-17-13-14-18(22(21)23)19(17)15-9-5-3-6-10-15/h3-12,17-19,21-22H,2,13-14H2,1H3/t17-,18+,19+,21-,22-/m0/s1
InChIKeyKSBHRQZIDOOEGZ-YMYKFTITSA-N
MW344.45 g/mol
LogP5.07
Rot. Bonds4

About ethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate

ethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate (PubChem CID 24778104) has the molecular formula C24H24O2 and a molecular weight of 344.45 g/mol. Its IUPAC name is ethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
PubChem CID24778104
Molecular FormulaC24H24O2
Molecular Weight344.45 g/mol
Exact Mass344.18
IUPAC Nameethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)[C@@H]2[C@H]3CC[C@@H]([C@H]12)[C@@H]3c1ccccc1
InChIInChI=1S/C24H24O2/c1-2-26-24(25)23-20(16-11-7-4-8-12-16)21-17-13-14-18(22(21)23)19(17)15-9-5-3-6-10-15/h3-12,17-19,21-22H,2,13-14H2,1H3/t17-,18+,19+,21-,22-/m0/s1
InChIKeyKSBHRQZIDOOEGZ-YMYKFTITSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate with MolForge

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Related Compounds

3-O-ethyl 8-O-methyl (1R,2S,5R,6R,8R)-4-phenyltricyclo[4.2.1.02,5]non-3-ene-3,8-dicarboxylate
CID 101083927
ethyl (1S,2R,5S,6R,9R)-9-acetyloxy-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
CID 101154723
ethyl 2-(2,3-diphenylcycloprop-2-en-1-yl)acetate
CID 134888250
ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate
CID 132560560
ethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate
CID 101103644
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
ethyl (1S,2S,5R,6S)-7-hexyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
CID 102379862
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate
CID 1234141
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate?
The IUPAC name of ethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate (CID 24778104) is ethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate.
What is the SMILES notation for ethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate?
The canonical SMILES for ethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)[C@@H]2[C@H]3CC[C@@H]([C@H]12)[C@@H]3c1ccccc1.
What is the InChIKey of ethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate?
The InChIKey is KSBHRQZIDOOEGZ-YMYKFTITSA-N. The full InChI is InChI=1S/C24H24O2/c1-2-26-24(25)23-20(16-11-7-4-8-12-16)21-17-13-14-18(22(21)23)19(17)15-9-5-3-6-10-15/h3-12,17-19,21-22H,2,13-14H2,1H3/t17-,18+,19+,21-,22-/m0/s1.
What are the key properties of ethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate?
ethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate is sourced from PubChem (CID 24778104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).