dimethyl (1R,8S)-4,4-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),9-diene-9,10-dicarboxylate

C16H20O5 — CID 10935216

IUPACdimethyl (1R,8S)-4,4-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),9-diene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2O[C@@H]1C1=C2CCC(C)(C)C1
InChIInChI=1S/C16H20O5/c1-16(2)6-5-8-9(7-16)13-11(15(18)20-4)10(12(8)21-13)14(17)19-3/h12-13H,5-7H2,1-4H3/t12-,13+/m0/s1
InChIKeyCILJBMBOTABXRN-QWHCGFSZSA-N
MW292.33 g/mol
LogP1.92
Rot. Bonds2

About dimethyl (1R,8S)-4,4-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),9-diene-9,10-dicarboxylate

dimethyl (1R,8S)-4,4-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),9-diene-9,10-dicarboxylate (PubChem CID 10935216) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is dimethyl (1R,8S)-4,4-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),9-diene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,8S)-4,4-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),9-diene-9,10-dicarboxylate
PubChem CID10935216
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namedimethyl (1R,8S)-4,4-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),9-diene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2O[C@@H]1C1=C2CCC(C)(C)C1
InChIInChI=1S/C16H20O5/c1-16(2)6-5-8-9(7-16)13-11(15(18)20-4)10(12(8)21-13)14(17)19-3/h12-13H,5-7H2,1-4H3/t12-,13+/m0/s1
InChIKeyCILJBMBOTABXRN-QWHCGFSZSA-N
XLogP1.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dimethyl (1R,8S)-4,4-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),9-diene-9,10-dicarboxylate?
The IUPAC name of dimethyl (1R,8S)-4,4-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),9-diene-9,10-dicarboxylate (CID 10935216) is dimethyl (1R,8S)-4,4-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),9-diene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl (1R,8S)-4,4-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),9-diene-9,10-dicarboxylate?
The canonical SMILES for dimethyl (1R,8S)-4,4-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),9-diene-9,10-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H]2O[C@@H]1C1=C2CCC(C)(C)C1.
What is the InChIKey of dimethyl (1R,8S)-4,4-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),9-diene-9,10-dicarboxylate?
The InChIKey is CILJBMBOTABXRN-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20O5/c1-16(2)6-5-8-9(7-16)13-11(15(18)20-4)10(12(8)21-13)14(17)19-3/h12-13H,5-7H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of dimethyl (1R,8S)-4,4-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),9-diene-9,10-dicarboxylate?
dimethyl (1R,8S)-4,4-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),9-diene-9,10-dicarboxylate has a molecular weight of 292.33 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,8S)-4,4-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),9-diene-9,10-dicarboxylate is sourced from PubChem (CID 10935216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).