methyl (1S,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate

C11H14O6 — CID 134971814

IUPACmethyl (1S,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate
SMILESCOC(=O)C1=C[C@H]2OO[C@@H]1C1OC(C)(C)OC12
InChIInChI=1S/C11H14O6/c1-11(2)14-8-6-4-5(10(12)13-3)7(17-16-6)9(8)15-11/h4,6-9H,1-3H3/t6-,7+,8?,9?/m1/s1
InChIKeyFWIDEZWUWAZSPF-DKATWDMPSA-N
MW242.23 g/mol
LogP0.32
Rot. Bonds1

About methyl (1S,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate

methyl (1S,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate (PubChem CID 134971814) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is methyl (1S,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1S,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate
PubChem CID134971814
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namemethyl (1S,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate
SMILESCOC(=O)C1=C[C@H]2OO[C@@H]1C1OC(C)(C)OC12
InChIInChI=1S/C11H14O6/c1-11(2)14-8-6-4-5(10(12)13-3)7(17-16-6)9(8)15-11/h4,6-9H,1-3H3/t6-,7+,8?,9?/m1/s1
InChIKeyFWIDEZWUWAZSPF-DKATWDMPSA-N
XLogP0.32
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate?
The IUPAC name of methyl (1S,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate (CID 134971814) is methyl (1S,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate.
What is the SMILES notation for methyl (1S,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate?
The canonical SMILES for methyl (1S,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate is COC(=O)C1=C[C@H]2OO[C@@H]1C1OC(C)(C)OC12.
What is the InChIKey of methyl (1S,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate?
The InChIKey is FWIDEZWUWAZSPF-DKATWDMPSA-N. The full InChI is InChI=1S/C11H14O6/c1-11(2)14-8-6-4-5(10(12)13-3)7(17-16-6)9(8)15-11/h4,6-9H,1-3H3/t6-,7+,8?,9?/m1/s1.
What are the key properties of methyl (1S,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate?
methyl (1S,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate has a molecular weight of 242.23 g/mol, XLogP of 0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate is sourced from PubChem (CID 134971814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).