methyl (1S,5S,6E)-6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate

C11H12O5 — CID 162869990

IUPACmethyl (1S,5S,6E)-6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate
SMILESC/C=C1/C(=O)O[C@H]2C[C@@H]1C(C(=O)OC)=CO2
InChIInChI=1S/C11H12O5/c1-3-6-7-4-9(16-11(6)13)15-5-8(7)10(12)14-2/h3,5,7,9H,4H2,1-2H3/b6-3+/t7-,9-/m0/s1
InChIKeyOZAAZKVZLIUCSD-GCQQGHAPSA-N
MW224.21 g/mol
LogP0.91
Rot. Bonds1

About methyl (1S,5S,6E)-6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate

methyl (1S,5S,6E)-6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate (PubChem CID 162869990) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is methyl (1S,5S,6E)-6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,6E)-6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate
PubChem CID162869990
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Namemethyl (1S,5S,6E)-6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate
SMILESC/C=C1/C(=O)O[C@H]2C[C@@H]1C(C(=O)OC)=CO2
InChIInChI=1S/C11H12O5/c1-3-6-7-4-9(16-11(6)13)15-5-8(7)10(12)14-2/h3,5,7,9H,4H2,1-2H3/b6-3+/t7-,9-/m0/s1
InChIKeyOZAAZKVZLIUCSD-GCQQGHAPSA-N
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6E)-6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate?
The IUPAC name of methyl (1S,5S,6E)-6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate (CID 162869990) is methyl (1S,5S,6E)-6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate.
What is the SMILES notation for methyl (1S,5S,6E)-6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate?
The canonical SMILES for methyl (1S,5S,6E)-6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate is C/C=C1/C(=O)O[C@H]2C[C@@H]1C(C(=O)OC)=CO2.
What is the InChIKey of methyl (1S,5S,6E)-6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate?
The InChIKey is OZAAZKVZLIUCSD-GCQQGHAPSA-N. The full InChI is InChI=1S/C11H12O5/c1-3-6-7-4-9(16-11(6)13)15-5-8(7)10(12)14-2/h3,5,7,9H,4H2,1-2H3/b6-3+/t7-,9-/m0/s1.
What are the key properties of methyl (1S,5S,6E)-6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate?
methyl (1S,5S,6E)-6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate has a molecular weight of 224.21 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,6E)-6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate is sourced from PubChem (CID 162869990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).