methyl (1R,6S,8R)-4-oxo-3,11-dioxatricyclo[6.2.1.01,6]undec-9-ene-6-carboxylate

C11H12O5 — CID 131998929

IUPACmethyl (1R,6S,8R)-4-oxo-3,11-dioxatricyclo[6.2.1.01,6]undec-9-ene-6-carboxylate
SMILESCOC(=O)[C@@]12CC(=O)OC[C@@]13C=C[C@@H](C2)O3
InChIInChI=1S/C11H12O5/c1-14-9(13)10-4-7-2-3-11(10,16-7)6-15-8(12)5-10/h2-3,7H,4-6H2,1H3/t7-,10+,11-/m0/s1
InChIKeyOXEMEPZLTUDJQR-XROYCOCOSA-N
MW224.21 g/mol
LogP0.19
Rot. Bonds1

About methyl (1R,6S,8R)-4-oxo-3,11-dioxatricyclo[6.2.1.01,6]undec-9-ene-6-carboxylate

methyl (1R,6S,8R)-4-oxo-3,11-dioxatricyclo[6.2.1.01,6]undec-9-ene-6-carboxylate (PubChem CID 131998929) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is methyl (1R,6S,8R)-4-oxo-3,11-dioxatricyclo[6.2.1.01,6]undec-9-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S,8R)-4-oxo-3,11-dioxatricyclo[6.2.1.01,6]undec-9-ene-6-carboxylate
PubChem CID131998929
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Namemethyl (1R,6S,8R)-4-oxo-3,11-dioxatricyclo[6.2.1.01,6]undec-9-ene-6-carboxylate
SMILESCOC(=O)[C@@]12CC(=O)OC[C@@]13C=C[C@@H](C2)O3
InChIInChI=1S/C11H12O5/c1-14-9(13)10-4-7-2-3-11(10,16-7)6-15-8(12)5-10/h2-3,7H,4-6H2,1H3/t7-,10+,11-/m0/s1
InChIKeyOXEMEPZLTUDJQR-XROYCOCOSA-N
XLogP0.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.19
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 methyl (1R,6S,8R)-4-oxo-3,11-dioxatricyclo[6.2.1.01,6]undec-9-ene-6-carboxylate?
The IUPAC name of methyl (1R,6S,8R)-4-oxo-3,11-dioxatricyclo[6.2.1.01,6]undec-9-ene-6-carboxylate (CID 131998929) is methyl (1R,6S,8R)-4-oxo-3,11-dioxatricyclo[6.2.1.01,6]undec-9-ene-6-carboxylate.
What is the SMILES notation for methyl (1R,6S,8R)-4-oxo-3,11-dioxatricyclo[6.2.1.01,6]undec-9-ene-6-carboxylate?
The canonical SMILES for methyl (1R,6S,8R)-4-oxo-3,11-dioxatricyclo[6.2.1.01,6]undec-9-ene-6-carboxylate is COC(=O)[C@@]12CC(=O)OC[C@@]13C=C[C@@H](C2)O3.
What is the InChIKey of methyl (1R,6S,8R)-4-oxo-3,11-dioxatricyclo[6.2.1.01,6]undec-9-ene-6-carboxylate?
The InChIKey is OXEMEPZLTUDJQR-XROYCOCOSA-N. The full InChI is InChI=1S/C11H12O5/c1-14-9(13)10-4-7-2-3-11(10,16-7)6-15-8(12)5-10/h2-3,7H,4-6H2,1H3/t7-,10+,11-/m0/s1.
What are the key properties of methyl (1R,6S,8R)-4-oxo-3,11-dioxatricyclo[6.2.1.01,6]undec-9-ene-6-carboxylate?
methyl (1R,6S,8R)-4-oxo-3,11-dioxatricyclo[6.2.1.01,6]undec-9-ene-6-carboxylate has a molecular weight of 224.21 g/mol, XLogP of 0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6S,8R)-4-oxo-3,11-dioxatricyclo[6.2.1.01,6]undec-9-ene-6-carboxylate is sourced from PubChem (CID 131998929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).