dimethyl (1R,2R,8S)-1,8-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate

C16H22O5 — CID 135067660

IUPACdimethyl (1R,2R,8S)-1,8-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C[C@]3(C)CC[C@@](C)(O3)[C@@H]2C1
InChIInChI=1S/C16H22O5/c1-14-5-6-15(2,21-14)11-9-16(12(17)19-3,13(18)20-4)8-10(11)7-14/h7,11H,5-6,8-9H2,1-4H3/t11-,14+,15-/m1/s1
InChIKeyMEPSMWPLGASIOM-BYCMXARLSA-N
MW294.35 g/mol
LogP2.00
Rot. Bonds2

About dimethyl (1R,2R,8S)-1,8-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate

dimethyl (1R,2R,8S)-1,8-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate (PubChem CID 135067660) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is dimethyl (1R,2R,8S)-1,8-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,8S)-1,8-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate
PubChem CID135067660
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namedimethyl (1R,2R,8S)-1,8-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C[C@]3(C)CC[C@@](C)(O3)[C@@H]2C1
InChIInChI=1S/C16H22O5/c1-14-5-6-15(2,21-14)11-9-16(12(17)19-3,13(18)20-4)8-10(11)7-14/h7,11H,5-6,8-9H2,1-4H3/t11-,14+,15-/m1/s1
InChIKeyMEPSMWPLGASIOM-BYCMXARLSA-N
XLogP2.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 dimethyl (1R,2R,8S)-1,8-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,8S)-1,8-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate (CID 135067660) is dimethyl (1R,2R,8S)-1,8-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,8S)-1,8-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,8S)-1,8-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C[C@]3(C)CC[C@@](C)(O3)[C@@H]2C1.
What is the InChIKey of dimethyl (1R,2R,8S)-1,8-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate?
The InChIKey is MEPSMWPLGASIOM-BYCMXARLSA-N. The full InChI is InChI=1S/C16H22O5/c1-14-5-6-15(2,21-14)11-9-16(12(17)19-3,13(18)20-4)8-10(11)7-14/h7,11H,5-6,8-9H2,1-4H3/t11-,14+,15-/m1/s1.
What are the key properties of dimethyl (1R,2R,8S)-1,8-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate?
dimethyl (1R,2R,8S)-1,8-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,8S)-1,8-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate is sourced from PubChem (CID 135067660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).