dimethyl (1R,2R,6S,7S)-1-cyclopropyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate

C18H22O6 — CID 135022191

IUPACdimethyl (1R,2R,6S,7S)-1-cyclopropyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C3CC3)C=C[C@@H]1[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H22O6/c1-17(2)23-13-10-7-8-18(9-5-6-9,14(13)24-17)12(16(20)22-4)11(10)15(19)21-3/h7-10,13-14H,5-6H2,1-4H3/t10-,13-,14-,18-/m0/s1
InChIKeyXVYVTIZPEMVUSG-PCPUYYKTSA-N
MW334.37 g/mol
LogP1.75
Rot. Bonds3

About dimethyl (1R,2R,6S,7S)-1-cyclopropyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate

dimethyl (1R,2R,6S,7S)-1-cyclopropyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate (PubChem CID 135022191) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is dimethyl (1R,2R,6S,7S)-1-cyclopropyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,6S,7S)-1-cyclopropyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate
PubChem CID135022191
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Namedimethyl (1R,2R,6S,7S)-1-cyclopropyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C3CC3)C=C[C@@H]1[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H22O6/c1-17(2)23-13-10-7-8-18(9-5-6-9,14(13)24-17)12(16(20)22-4)11(10)15(19)21-3/h7-10,13-14H,5-6H2,1-4H3/t10-,13-,14-,18-/m0/s1
InChIKeyXVYVTIZPEMVUSG-PCPUYYKTSA-N
XLogP1.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (1R,2R,6S,7S)-1-cyclopropyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,6S,7S)-1-cyclopropyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,6S,7S)-1-cyclopropyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate (CID 135022191) is dimethyl (1R,2R,6S,7S)-1-cyclopropyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,6S,7S)-1-cyclopropyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,6S,7S)-1-cyclopropyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2(C3CC3)C=C[C@@H]1[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of dimethyl (1R,2R,6S,7S)-1-cyclopropyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate?
The InChIKey is XVYVTIZPEMVUSG-PCPUYYKTSA-N. The full InChI is InChI=1S/C18H22O6/c1-17(2)23-13-10-7-8-18(9-5-6-9,14(13)24-17)12(16(20)22-4)11(10)15(19)21-3/h7-10,13-14H,5-6H2,1-4H3/t10-,13-,14-,18-/m0/s1.
What are the key properties of dimethyl (1R,2R,6S,7S)-1-cyclopropyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate?
dimethyl (1R,2R,6S,7S)-1-cyclopropyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate has a molecular weight of 334.37 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,6S,7S)-1-cyclopropyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate is sourced from PubChem (CID 135022191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).