methyl (1S,2S,6S,7S)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-8-carboxylate

C15H18O6 — CID 100946159

IUPACmethyl (1S,2S,6S,7S)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-8-carboxylate
SMILESCOC(=O)C1=C[C@H]2[C@H]3OC(C)=C[C@H]3[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C15H18O6/c1-7-5-8-11-9(14(17)18-2)6-10(12(8)21-7)15(19-3,20-4)13(11)16/h5-6,8,10-12H,1-4H3/t8-,10-,11-,12-/m0/s1
InChIKeyWUWVQAWUNGBHOE-VGDYDELISA-N
MW294.30 g/mol
LogP0.82
Rot. Bonds3

About methyl (1S,2S,6S,7S)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-8-carboxylate

methyl (1S,2S,6S,7S)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-8-carboxylate (PubChem CID 100946159) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is methyl (1S,2S,6S,7S)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,6S,7S)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-8-carboxylate
PubChem CID100946159
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Namemethyl (1S,2S,6S,7S)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-8-carboxylate
SMILESCOC(=O)C1=C[C@H]2[C@H]3OC(C)=C[C@H]3[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C15H18O6/c1-7-5-8-11-9(14(17)18-2)6-10(12(8)21-7)15(19-3,20-4)13(11)16/h5-6,8,10-12H,1-4H3/t8-,10-,11-,12-/m0/s1
InChIKeyWUWVQAWUNGBHOE-VGDYDELISA-N
XLogP0.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,6S,7S)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-8-carboxylate?
The IUPAC name of methyl (1S,2S,6S,7S)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-8-carboxylate (CID 100946159) is methyl (1S,2S,6S,7S)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-8-carboxylate.
What is the SMILES notation for methyl (1S,2S,6S,7S)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-8-carboxylate?
The canonical SMILES for methyl (1S,2S,6S,7S)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-8-carboxylate is COC(=O)C1=C[C@H]2[C@H]3OC(C)=C[C@H]3[C@@H]1C(=O)C2(OC)OC.
What is the InChIKey of methyl (1S,2S,6S,7S)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-8-carboxylate?
The InChIKey is WUWVQAWUNGBHOE-VGDYDELISA-N. The full InChI is InChI=1S/C15H18O6/c1-7-5-8-11-9(14(17)18-2)6-10(12(8)21-7)15(19-3,20-4)13(11)16/h5-6,8,10-12H,1-4H3/t8-,10-,11-,12-/m0/s1.
What are the key properties of methyl (1S,2S,6S,7S)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-8-carboxylate?
methyl (1S,2S,6S,7S)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-8-carboxylate has a molecular weight of 294.30 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,6S,7S)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-8-carboxylate is sourced from PubChem (CID 100946159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).