(1R,2S,4S,5R)-1,5-dimethoxy-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde

C12H14O5 — CID 10537881

IUPAC(1R,2S,4S,5R)-1,5-dimethoxy-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde
SMILESCO[C@]12C=C[C@H](C[C@@H]1C=O)[C@](C=O)(OC)C2=O
InChIInChI=1S/C12H14O5/c1-16-11-4-3-8(5-9(11)6-13)12(7-14,17-2)10(11)15/h3-4,6-9H,5H2,1-2H3/t8-,9-,11-,12+/m1/s1
InChIKeyFMULWOZSAIPYJX-IQIPOGNMSA-N
MW238.24 g/mol
LogP-0.07
Rot. Bonds4

About (1R,2S,4S,5R)-1,5-dimethoxy-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde

(1R,2S,4S,5R)-1,5-dimethoxy-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde (PubChem CID 10537881) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (1R,2S,4S,5R)-1,5-dimethoxy-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde.

Molecular Properties

Compound Name(1R,2S,4S,5R)-1,5-dimethoxy-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde
PubChem CID10537881
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(1R,2S,4S,5R)-1,5-dimethoxy-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde
SMILESCO[C@]12C=C[C@H](C[C@@H]1C=O)[C@](C=O)(OC)C2=O
InChIInChI=1S/C12H14O5/c1-16-11-4-3-8(5-9(11)6-13)12(7-14,17-2)10(11)15/h3-4,6-9H,5H2,1-2H3/t8-,9-,11-,12+/m1/s1
InChIKeyFMULWOZSAIPYJX-IQIPOGNMSA-N
XLogP-0.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R)-1,5-dimethoxy-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde?
The IUPAC name of (1R,2S,4S,5R)-1,5-dimethoxy-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde (CID 10537881) is (1R,2S,4S,5R)-1,5-dimethoxy-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde.
What is the SMILES notation for (1R,2S,4S,5R)-1,5-dimethoxy-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde?
The canonical SMILES for (1R,2S,4S,5R)-1,5-dimethoxy-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde is CO[C@]12C=C[C@H](C[C@@H]1C=O)[C@](C=O)(OC)C2=O.
What is the InChIKey of (1R,2S,4S,5R)-1,5-dimethoxy-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde?
The InChIKey is FMULWOZSAIPYJX-IQIPOGNMSA-N. The full InChI is InChI=1S/C12H14O5/c1-16-11-4-3-8(5-9(11)6-13)12(7-14,17-2)10(11)15/h3-4,6-9H,5H2,1-2H3/t8-,9-,11-,12+/m1/s1.
What are the key properties of (1R,2S,4S,5R)-1,5-dimethoxy-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde?
(1R,2S,4S,5R)-1,5-dimethoxy-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde has a molecular weight of 238.24 g/mol, XLogP of -0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R)-1,5-dimethoxy-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde is sourced from PubChem (CID 10537881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).