methyl (1R,2R,6R,7S)-5,6-dimethoxy-8-oxo-3,9-dioxatricyclo[5.2.2.02,6]undeca-4,10-diene-10-carboxylate

C13H14O7 — CID 134935488

IUPACmethyl (1R,2R,6R,7S)-5,6-dimethoxy-8-oxo-3,9-dioxatricyclo[5.2.2.02,6]undeca-4,10-diene-10-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C(=O)O[C@H]1[C@H]1OC=C(OC)[C@@]21OC
InChIInChI=1S/C13H14O7/c1-16-8-5-19-10-9-6(11(14)17-2)4-7(12(15)20-9)13(8,10)18-3/h4-5,7,9-10H,1-3H3/t7-,9-,10-,13+/m1/s1
InChIKeyMZHZKOBVRGYRRE-HMMKDHSLSA-N
MW282.25 g/mol
LogP-0.09
Rot. Bonds3

About methyl (1R,2R,6R,7S)-5,6-dimethoxy-8-oxo-3,9-dioxatricyclo[5.2.2.02,6]undeca-4,10-diene-10-carboxylate

methyl (1R,2R,6R,7S)-5,6-dimethoxy-8-oxo-3,9-dioxatricyclo[5.2.2.02,6]undeca-4,10-diene-10-carboxylate (PubChem CID 134935488) has the molecular formula C13H14O7 and a molecular weight of 282.25 g/mol. Its IUPAC name is methyl (1R,2R,6R,7S)-5,6-dimethoxy-8-oxo-3,9-dioxatricyclo[5.2.2.02,6]undeca-4,10-diene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6R,7S)-5,6-dimethoxy-8-oxo-3,9-dioxatricyclo[5.2.2.02,6]undeca-4,10-diene-10-carboxylate
PubChem CID134935488
Molecular FormulaC13H14O7
Molecular Weight282.25 g/mol
Exact Mass282.07
IUPAC Namemethyl (1R,2R,6R,7S)-5,6-dimethoxy-8-oxo-3,9-dioxatricyclo[5.2.2.02,6]undeca-4,10-diene-10-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C(=O)O[C@H]1[C@H]1OC=C(OC)[C@@]21OC
InChIInChI=1S/C13H14O7/c1-16-8-5-19-10-9-6(11(14)17-2)4-7(12(15)20-9)13(8,10)18-3/h4-5,7,9-10H,1-3H3/t7-,9-,10-,13+/m1/s1
InChIKeyMZHZKOBVRGYRRE-HMMKDHSLSA-N
XLogP-0.09
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (1R,2R,6R,7S)-5,6-dimethoxy-8-oxo-3,9-dioxatricyclo[5.2.2.02,6]undeca-4,10-diene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6R,7S)-5,6-dimethoxy-8-oxo-3,9-dioxatricyclo[5.2.2.02,6]undeca-4,10-diene-10-carboxylate?
The IUPAC name of methyl (1R,2R,6R,7S)-5,6-dimethoxy-8-oxo-3,9-dioxatricyclo[5.2.2.02,6]undeca-4,10-diene-10-carboxylate (CID 134935488) is methyl (1R,2R,6R,7S)-5,6-dimethoxy-8-oxo-3,9-dioxatricyclo[5.2.2.02,6]undeca-4,10-diene-10-carboxylate.
What is the SMILES notation for methyl (1R,2R,6R,7S)-5,6-dimethoxy-8-oxo-3,9-dioxatricyclo[5.2.2.02,6]undeca-4,10-diene-10-carboxylate?
The canonical SMILES for methyl (1R,2R,6R,7S)-5,6-dimethoxy-8-oxo-3,9-dioxatricyclo[5.2.2.02,6]undeca-4,10-diene-10-carboxylate is COC(=O)C1=C[C@@H]2C(=O)O[C@H]1[C@H]1OC=C(OC)[C@@]21OC.
What is the InChIKey of methyl (1R,2R,6R,7S)-5,6-dimethoxy-8-oxo-3,9-dioxatricyclo[5.2.2.02,6]undeca-4,10-diene-10-carboxylate?
The InChIKey is MZHZKOBVRGYRRE-HMMKDHSLSA-N. The full InChI is InChI=1S/C13H14O7/c1-16-8-5-19-10-9-6(11(14)17-2)4-7(12(15)20-9)13(8,10)18-3/h4-5,7,9-10H,1-3H3/t7-,9-,10-,13+/m1/s1.
What are the key properties of methyl (1R,2R,6R,7S)-5,6-dimethoxy-8-oxo-3,9-dioxatricyclo[5.2.2.02,6]undeca-4,10-diene-10-carboxylate?
methyl (1R,2R,6R,7S)-5,6-dimethoxy-8-oxo-3,9-dioxatricyclo[5.2.2.02,6]undeca-4,10-diene-10-carboxylate has a molecular weight of 282.25 g/mol, XLogP of -0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,6R,7S)-5,6-dimethoxy-8-oxo-3,9-dioxatricyclo[5.2.2.02,6]undeca-4,10-diene-10-carboxylate is sourced from PubChem (CID 134935488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).