3-O-ethyl 8-O-methyl (1R,2S,5R,6R,8R)-4-phenyltricyclo[4.2.1.02,5]non-3-ene-3,8-dicarboxylate

C20H22O4 — CID 101083927

IUPAC3-O-ethyl 8-O-methyl (1R,2S,5R,6R,8R)-4-phenyltricyclo[4.2.1.02,5]non-3-ene-3,8-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)[C@@H]2[C@@H]3C[C@H]([C@H]12)[C@H](C(=O)OC)C3
InChIInChI=1S/C20H22O4/c1-3-24-20(22)18-15(11-7-5-4-6-8-11)16-12-9-13(17(16)18)14(10-12)19(21)23-2/h4-8,12-14,16-17H,3,9-10H2,1-2H3/t12-,13+,14-,16+,17+/m1/s1
InChIKeyZRQATARHURDQPN-VUBIOHBQSA-N
MW326.39 g/mol
LogP3.08
Rot. Bonds4

About 3-O-ethyl 8-O-methyl (1R,2S,5R,6R,8R)-4-phenyltricyclo[4.2.1.02,5]non-3-ene-3,8-dicarboxylate

3-O-ethyl 8-O-methyl (1R,2S,5R,6R,8R)-4-phenyltricyclo[4.2.1.02,5]non-3-ene-3,8-dicarboxylate (PubChem CID 101083927) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 3-O-ethyl 8-O-methyl (1R,2S,5R,6R,8R)-4-phenyltricyclo[4.2.1.02,5]non-3-ene-3,8-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 8-O-methyl (1R,2S,5R,6R,8R)-4-phenyltricyclo[4.2.1.02,5]non-3-ene-3,8-dicarboxylate
PubChem CID101083927
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name3-O-ethyl 8-O-methyl (1R,2S,5R,6R,8R)-4-phenyltricyclo[4.2.1.02,5]non-3-ene-3,8-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)[C@@H]2[C@@H]3C[C@H]([C@H]12)[C@H](C(=O)OC)C3
InChIInChI=1S/C20H22O4/c1-3-24-20(22)18-15(11-7-5-4-6-8-11)16-12-9-13(17(16)18)14(10-12)19(21)23-2/h4-8,12-14,16-17H,3,9-10H2,1-2H3/t12-,13+,14-,16+,17+/m1/s1
InChIKeyZRQATARHURDQPN-VUBIOHBQSA-N
XLogP3.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-O-ethyl 8-O-methyl (1R,2S,5R,6R,8R)-4-phenyltricyclo[4.2.1.02,5]non-3-ene-3,8-dicarboxylate with MolForge

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Related Compounds

ethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 24778104
ethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate
CID 101103644
methyl (1S,2R,6R,7S,9R)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate
CID 101103593
ethyl (1S,2R,5S,6R,9R)-9-acetyloxy-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
CID 101154723
ethyl (1S,2R,6S,7S,9S)-9-(2-methoxyethoxymethoxy)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate
CID 101103647
ethyl (1S,2S,5R,6S)-7-hexyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
CID 102379862
methyl 2-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]cyclopropane-1-carboxylate
CID 15813496
ethyl 2-(benzylcarbamoyl)cyclopropane-1-carboxylate
CID 102105176
diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 92844906
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 2-(2-phenylethylcarbamoyl)cyclopropane-1-carboxylate
CID 102105174
9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 139970844

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 8-O-methyl (1R,2S,5R,6R,8R)-4-phenyltricyclo[4.2.1.02,5]non-3-ene-3,8-dicarboxylate?
The IUPAC name of 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) is 3-O-ethyl 8-O-methyl (1R,2S,5R,6R,8R)-4-phenyltricyclo[4.2.1.02,5]non-3-ene-3,8-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 8-O-methyl (1R,2S,5R,6R,8R)-4-phenyltricyclo[4.2.1.02,5]non-3-ene-3,8-dicarboxylate?
The canonical SMILES for 3-O-ethyl 8-O-methyl (1R,2S,5R,6R,8R)-4-phenyltricyclo[4.2.1.02,5]non-3-ene-3,8-dicarboxylate is CCOC(=O)C1=C(c2ccccc2)[C@@H]2[C@@H]3C[C@H]([C@H]12)[C@H](C(=O)OC)C3.
What is the InChIKey of 3-O-ethyl 8-O-methyl (1R,2S,5R,6R,8R)-4-phenyltricyclo[4.2.1.02,5]non-3-ene-3,8-dicarboxylate?
The InChIKey is ZRQATARHURDQPN-VUBIOHBQSA-N. The full InChI is InChI=1S/C20H22O4/c1-3-24-20(22)18-15(11-7-5-4-6-8-11)16-12-9-13(17(16)18)14(10-12)19(21)23-2/h4-8,12-14,16-17H,3,9-10H2,1-2H3/t12-,13+,14-,16+,17+/m1/s1.
What are the key properties of 3-O-ethyl 8-O-methyl (1R,2S,5R,6R,8R)-4-phenyltricyclo[4.2.1.02,5]non-3-ene-3,8-dicarboxylate?
3-O-ethyl 8-O-methyl (1R,2S,5R,6R,8R)-4-phenyltricyclo[4.2.1.02,5]non-3-ene-3,8-dicarboxylate has a molecular weight of 326.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 8-O-methyl (1R,2S,5R,6R,8R)-4-phenyltricyclo[4.2.1.02,5]non-3-ene-3,8-dicarboxylate is sourced from PubChem (CID 101083927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).