(1R,2S,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbaldehyde

C11H12O4 — CID 11492176

IUPAC(1R,2S,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbaldehyde
SMILESCO[C@]12C=C[C@H](C[C@@H]1C=O)[C@@]1(CO1)C2=O
InChIInChI=1S/C11H12O4/c1-14-10-3-2-7(4-8(10)5-12)11(6-15-11)9(10)13/h2-3,5,7-8H,4,6H2,1H3/t7-,8-,10-,11+/m1/s1
InChIKeyXKWSLQUCWCJZTR-OYBPUVFXSA-N
MW208.21 g/mol
LogP0.11
Rot. Bonds2

About (1R,2S,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbaldehyde

(1R,2S,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbaldehyde (PubChem CID 11492176) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (1R,2S,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbaldehyde
PubChem CID11492176
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(1R,2S,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbaldehyde
SMILESCO[C@]12C=C[C@H](C[C@@H]1C=O)[C@@]1(CO1)C2=O
InChIInChI=1S/C11H12O4/c1-14-10-3-2-7(4-8(10)5-12)11(6-15-11)9(10)13/h2-3,5,7-8H,4,6H2,1H3/t7-,8-,10-,11+/m1/s1
InChIKeyXKWSLQUCWCJZTR-OYBPUVFXSA-N
XLogP0.11
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbaldehyde?
The IUPAC name of (1R,2S,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbaldehyde (CID 11492176) is (1R,2S,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbaldehyde.
What is the SMILES notation for (1R,2S,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbaldehyde?
The canonical SMILES for (1R,2S,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbaldehyde is CO[C@]12C=C[C@H](C[C@@H]1C=O)[C@@]1(CO1)C2=O.
What is the InChIKey of (1R,2S,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbaldehyde?
The InChIKey is XKWSLQUCWCJZTR-OYBPUVFXSA-N. The full InChI is InChI=1S/C11H12O4/c1-14-10-3-2-7(4-8(10)5-12)11(6-15-11)9(10)13/h2-3,5,7-8H,4,6H2,1H3/t7-,8-,10-,11+/m1/s1.
What are the key properties of (1R,2S,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbaldehyde?
(1R,2S,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbaldehyde has a molecular weight of 208.21 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbaldehyde is sourced from PubChem (CID 11492176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).