7-O-[(2-chlorophenyl)methyl] 6-O-ethyl (1R,2S,4S,5R,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate

C20H21ClO4 — CID 98199952

IUPAC7-O-[(2-chlorophenyl)methyl] 6-O-ethyl (1R,2S,4S,5R,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C=C[C@H]([C@H]3C[C@H]23)[C@@H]1C(=O)OCc1ccccc1Cl
InChIInChI=1S/C20H21ClO4/c1-2-24-19(22)17-12-7-8-13(15-9-14(12)15)18(17)20(23)25-10-11-5-3-4-6-16(11)21/h3-8,12-15,17-18H,2,9-10H2,1H3/t12-,13-,14-,15-,17-,18+/m1/s1
InChIKeyLEKQGMYPEPSLTE-GBALJZQLSA-N
MW360.84 g/mol
LogP3.63
Rot. Bonds5

About 7-O-[(2-chlorophenyl)methyl] 6-O-ethyl (1R,2S,4S,5R,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate

7-O-[(2-chlorophenyl)methyl] 6-O-ethyl (1R,2S,4S,5R,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate (PubChem CID 98199952) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is 7-O-[(2-chlorophenyl)methyl] 6-O-ethyl (1R,2S,4S,5R,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate.

Molecular Properties

Compound Name7-O-[(2-chlorophenyl)methyl] 6-O-ethyl (1R,2S,4S,5R,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate
PubChem CID98199952
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Name7-O-[(2-chlorophenyl)methyl] 6-O-ethyl (1R,2S,4S,5R,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C=C[C@H]([C@H]3C[C@H]23)[C@@H]1C(=O)OCc1ccccc1Cl
InChIInChI=1S/C20H21ClO4/c1-2-24-19(22)17-12-7-8-13(15-9-14(12)15)18(17)20(23)25-10-11-5-3-4-6-16(11)21/h3-8,12-15,17-18H,2,9-10H2,1H3/t12-,13-,14-,15-,17-,18+/m1/s1
InChIKeyLEKQGMYPEPSLTE-GBALJZQLSA-N
XLogP3.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-O-[(2-chlorophenyl)methyl] 6-O-ethyl (1R,2S,4S,5R,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate?
The IUPAC name of 7-O-[(2-chlorophenyl)methyl] 6-O-ethyl (1R,2S,4S,5R,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate (CID 98199952) is 7-O-[(2-chlorophenyl)methyl] 6-O-ethyl (1R,2S,4S,5R,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate.
What is the SMILES notation for 7-O-[(2-chlorophenyl)methyl] 6-O-ethyl (1R,2S,4S,5R,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate?
The canonical SMILES for 7-O-[(2-chlorophenyl)methyl] 6-O-ethyl (1R,2S,4S,5R,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate is CCOC(=O)[C@@H]1[C@@H]2C=C[C@H]([C@H]3C[C@H]23)[C@@H]1C(=O)OCc1ccccc1Cl.
What is the InChIKey of 7-O-[(2-chlorophenyl)methyl] 6-O-ethyl (1R,2S,4S,5R,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate?
The InChIKey is LEKQGMYPEPSLTE-GBALJZQLSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-2-24-19(22)17-12-7-8-13(15-9-14(12)15)18(17)20(23)25-10-11-5-3-4-6-16(11)21/h3-8,12-15,17-18H,2,9-10H2,1H3/t12-,13-,14-,15-,17-,18+/m1/s1.
What are the key properties of 7-O-[(2-chlorophenyl)methyl] 6-O-ethyl (1R,2S,4S,5R,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate?
7-O-[(2-chlorophenyl)methyl] 6-O-ethyl (1R,2S,4S,5R,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate has a molecular weight of 360.84 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-[(2-chlorophenyl)methyl] 6-O-ethyl (1R,2S,4S,5R,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate is sourced from PubChem (CID 98199952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).