3-O,3-O'-diethyl 8-O-methyl (1R,8S)-5-methylbicyclo[4.2.0]oct-5-ene-3,3,8-tricarboxylate

C17H24O6 — CID 134952521

IUPAC3-O,3-O'-diethyl 8-O-methyl (1R,8S)-5-methylbicyclo[4.2.0]oct-5-ene-3,3,8-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)=C2C[C@H](C(=O)OC)[C@H]2C1
InChIInChI=1S/C17H24O6/c1-5-22-15(19)17(16(20)23-6-2)8-10(3)11-7-12(13(11)9-17)14(18)21-4/h12-13H,5-9H2,1-4H3/t12-,13-/m0/s1
InChIKeyOAEFNLRBYPGTPO-STQMWFEESA-N
MW324.37 g/mol
LogP2.02
Rot. Bonds5

About 3-O,3-O'-diethyl 8-O-methyl (1R,8S)-5-methylbicyclo[4.2.0]oct-5-ene-3,3,8-tricarboxylate

3-O,3-O'-diethyl 8-O-methyl (1R,8S)-5-methylbicyclo[4.2.0]oct-5-ene-3,3,8-tricarboxylate (PubChem CID 134952521) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is 3-O,3-O'-diethyl 8-O-methyl (1R,8S)-5-methylbicyclo[4.2.0]oct-5-ene-3,3,8-tricarboxylate.

Molecular Properties

Compound Name3-O,3-O'-diethyl 8-O-methyl (1R,8S)-5-methylbicyclo[4.2.0]oct-5-ene-3,3,8-tricarboxylate
PubChem CID134952521
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name3-O,3-O'-diethyl 8-O-methyl (1R,8S)-5-methylbicyclo[4.2.0]oct-5-ene-3,3,8-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)=C2C[C@H](C(=O)OC)[C@H]2C1
InChIInChI=1S/C17H24O6/c1-5-22-15(19)17(16(20)23-6-2)8-10(3)11-7-12(13(11)9-17)14(18)21-4/h12-13H,5-9H2,1-4H3/t12-,13-/m0/s1
InChIKeyOAEFNLRBYPGTPO-STQMWFEESA-N
XLogP2.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O,3-O'-diethyl 8-O-methyl (1R,8S)-5-methylbicyclo[4.2.0]oct-5-ene-3,3,8-tricarboxylate?
The IUPAC name of 3-O,3-O'-diethyl 8-O-methyl (1R,8S)-5-methylbicyclo[4.2.0]oct-5-ene-3,3,8-tricarboxylate (CID 134952521) is 3-O,3-O'-diethyl 8-O-methyl (1R,8S)-5-methylbicyclo[4.2.0]oct-5-ene-3,3,8-tricarboxylate.
What is the SMILES notation for 3-O,3-O'-diethyl 8-O-methyl (1R,8S)-5-methylbicyclo[4.2.0]oct-5-ene-3,3,8-tricarboxylate?
The canonical SMILES for 3-O,3-O'-diethyl 8-O-methyl (1R,8S)-5-methylbicyclo[4.2.0]oct-5-ene-3,3,8-tricarboxylate is CCOC(=O)C1(C(=O)OCC)CC(C)=C2C[C@H](C(=O)OC)[C@H]2C1.
What is the InChIKey of 3-O,3-O'-diethyl 8-O-methyl (1R,8S)-5-methylbicyclo[4.2.0]oct-5-ene-3,3,8-tricarboxylate?
The InChIKey is OAEFNLRBYPGTPO-STQMWFEESA-N. The full InChI is InChI=1S/C17H24O6/c1-5-22-15(19)17(16(20)23-6-2)8-10(3)11-7-12(13(11)9-17)14(18)21-4/h12-13H,5-9H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of 3-O,3-O'-diethyl 8-O-methyl (1R,8S)-5-methylbicyclo[4.2.0]oct-5-ene-3,3,8-tricarboxylate?
3-O,3-O'-diethyl 8-O-methyl (1R,8S)-5-methylbicyclo[4.2.0]oct-5-ene-3,3,8-tricarboxylate has a molecular weight of 324.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,3-O'-diethyl 8-O-methyl (1R,8S)-5-methylbicyclo[4.2.0]oct-5-ene-3,3,8-tricarboxylate is sourced from PubChem (CID 134952521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).