(1R,2R,4R)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde

C13H18O4 — CID 10857521

IUPAC(1R,2R,4R)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde
SMILESCOC1(OC)C(=O)[C@@H]2C=C(C)[C@H]1C[C@@]2(C)C=O
InChIInChI=1S/C13H18O4/c1-8-5-9-11(15)13(16-3,17-4)10(8)6-12(9,2)7-14/h5,7,9-10H,6H2,1-4H3/t9-,10+,12-/m0/s1
InChIKeyUUHTVBSHYGQXJY-UMNHJUIQSA-N
MW238.28 g/mol
LogP1.35
Rot. Bonds3

About (1R,2R,4R)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde

(1R,2R,4R)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde (PubChem CID 10857521) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (1R,2R,4R)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde.

Molecular Properties

Compound Name(1R,2R,4R)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde
PubChem CID10857521
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(1R,2R,4R)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde
SMILESCOC1(OC)C(=O)[C@@H]2C=C(C)[C@H]1C[C@@]2(C)C=O
InChIInChI=1S/C13H18O4/c1-8-5-9-11(15)13(16-3,17-4)10(8)6-12(9,2)7-14/h5,7,9-10H,6H2,1-4H3/t9-,10+,12-/m0/s1
InChIKeyUUHTVBSHYGQXJY-UMNHJUIQSA-N
XLogP1.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde?
The IUPAC name of (1R,2R,4R)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde (CID 10857521) is (1R,2R,4R)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde.
What is the SMILES notation for (1R,2R,4R)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde?
The canonical SMILES for (1R,2R,4R)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde is COC1(OC)C(=O)[C@@H]2C=C(C)[C@H]1C[C@@]2(C)C=O.
What is the InChIKey of (1R,2R,4R)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde?
The InChIKey is UUHTVBSHYGQXJY-UMNHJUIQSA-N. The full InChI is InChI=1S/C13H18O4/c1-8-5-9-11(15)13(16-3,17-4)10(8)6-12(9,2)7-14/h5,7,9-10H,6H2,1-4H3/t9-,10+,12-/m0/s1.
What are the key properties of (1R,2R,4R)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde?
(1R,2R,4R)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde has a molecular weight of 238.28 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde is sourced from PubChem (CID 10857521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).