8-O-ethyl 9-O,10-O-dimethyl (1R,5R,8R)-7-oxo-11-oxatricyclo[6.2.1.01,5]undec-9-ene-8,9,10-tricarboxylate

C17H20O8 — CID 11198951

IUPAC8-O-ethyl 9-O,10-O-dimethyl (1R,5R,8R)-7-oxo-11-oxatricyclo[6.2.1.01,5]undec-9-ene-8,9,10-tricarboxylate
SMILESCCOC(=O)[C@]12O[C@@]3(CCC[C@@H]3CC1=O)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C17H20O8/c1-4-24-15(21)17-10(18)8-9-6-5-7-16(9,25-17)11(13(19)22-2)12(17)14(20)23-3/h9H,4-8H2,1-3H3/t9-,16-,17+/m1/s1
InChIKeyQIBJLOPSJNICTQ-TVNTUTRRSA-N
MW352.34 g/mol
LogP0.47
Rot. Bonds4

About 8-O-ethyl 9-O,10-O-dimethyl (1R,5R,8R)-7-oxo-11-oxatricyclo[6.2.1.01,5]undec-9-ene-8,9,10-tricarboxylate

8-O-ethyl 9-O,10-O-dimethyl (1R,5R,8R)-7-oxo-11-oxatricyclo[6.2.1.01,5]undec-9-ene-8,9,10-tricarboxylate (PubChem CID 11198951) has the molecular formula C17H20O8 and a molecular weight of 352.34 g/mol. Its IUPAC name is 8-O-ethyl 9-O,10-O-dimethyl (1R,5R,8R)-7-oxo-11-oxatricyclo[6.2.1.01,5]undec-9-ene-8,9,10-tricarboxylate.

Molecular Properties

Compound Name8-O-ethyl 9-O,10-O-dimethyl (1R,5R,8R)-7-oxo-11-oxatricyclo[6.2.1.01,5]undec-9-ene-8,9,10-tricarboxylate
PubChem CID11198951
Molecular FormulaC17H20O8
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name8-O-ethyl 9-O,10-O-dimethyl (1R,5R,8R)-7-oxo-11-oxatricyclo[6.2.1.01,5]undec-9-ene-8,9,10-tricarboxylate
SMILESCCOC(=O)[C@]12O[C@@]3(CCC[C@@H]3CC1=O)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C17H20O8/c1-4-24-15(21)17-10(18)8-9-6-5-7-16(9,25-17)11(13(19)22-2)12(17)14(20)23-3/h9H,4-8H2,1-3H3/t9-,16-,17+/m1/s1
InChIKeyQIBJLOPSJNICTQ-TVNTUTRRSA-N
XLogP0.47
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-O-ethyl 9-O,10-O-dimethyl (1R,5R,8R)-7-oxo-11-oxatricyclo[6.2.1.01,5]undec-9-ene-8,9,10-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-O-ethyl 9-O,10-O-dimethyl (1R,5R,8R)-7-oxo-11-oxatricyclo[6.2.1.01,5]undec-9-ene-8,9,10-tricarboxylate?
The IUPAC name of 8-O-ethyl 9-O,10-O-dimethyl (1R,5R,8R)-7-oxo-11-oxatricyclo[6.2.1.01,5]undec-9-ene-8,9,10-tricarboxylate (CID 11198951) is 8-O-ethyl 9-O,10-O-dimethyl (1R,5R,8R)-7-oxo-11-oxatricyclo[6.2.1.01,5]undec-9-ene-8,9,10-tricarboxylate.
What is the SMILES notation for 8-O-ethyl 9-O,10-O-dimethyl (1R,5R,8R)-7-oxo-11-oxatricyclo[6.2.1.01,5]undec-9-ene-8,9,10-tricarboxylate?
The canonical SMILES for 8-O-ethyl 9-O,10-O-dimethyl (1R,5R,8R)-7-oxo-11-oxatricyclo[6.2.1.01,5]undec-9-ene-8,9,10-tricarboxylate is CCOC(=O)[C@]12O[C@@]3(CCC[C@@H]3CC1=O)C(C(=O)OC)=C2C(=O)OC.
What is the InChIKey of 8-O-ethyl 9-O,10-O-dimethyl (1R,5R,8R)-7-oxo-11-oxatricyclo[6.2.1.01,5]undec-9-ene-8,9,10-tricarboxylate?
The InChIKey is QIBJLOPSJNICTQ-TVNTUTRRSA-N. The full InChI is InChI=1S/C17H20O8/c1-4-24-15(21)17-10(18)8-9-6-5-7-16(9,25-17)11(13(19)22-2)12(17)14(20)23-3/h9H,4-8H2,1-3H3/t9-,16-,17+/m1/s1.
What are the key properties of 8-O-ethyl 9-O,10-O-dimethyl (1R,5R,8R)-7-oxo-11-oxatricyclo[6.2.1.01,5]undec-9-ene-8,9,10-tricarboxylate?
8-O-ethyl 9-O,10-O-dimethyl (1R,5R,8R)-7-oxo-11-oxatricyclo[6.2.1.01,5]undec-9-ene-8,9,10-tricarboxylate has a molecular weight of 352.34 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-ethyl 9-O,10-O-dimethyl (1R,5R,8R)-7-oxo-11-oxatricyclo[6.2.1.01,5]undec-9-ene-8,9,10-tricarboxylate is sourced from PubChem (CID 11198951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).