(1S,2R,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde

C14H18O5 — CID 10515874

IUPAC(1S,2R,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde
SMILESCCC(=O)[C@H]1C[C@H]2C=C[C@]1(OC)C(=O)[C@@]2(C=O)OC
InChIInChI=1S/C14H18O5/c1-4-11(16)10-7-9-5-6-13(10,18-2)12(17)14(9,8-15)19-3/h5-6,8-10H,4,7H2,1-3H3/t9-,10-,13-,14+/m1/s1
InChIKeyKBIOEGIFKHZHTJ-MHWZDGSBSA-N
MW266.29 g/mol
LogP0.71
Rot. Bonds5

About (1S,2R,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde

(1S,2R,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde (PubChem CID 10515874) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (1S,2R,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde
PubChem CID10515874
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(1S,2R,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde
SMILESCCC(=O)[C@H]1C[C@H]2C=C[C@]1(OC)C(=O)[C@@]2(C=O)OC
InChIInChI=1S/C14H18O5/c1-4-11(16)10-7-9-5-6-13(10,18-2)12(17)14(9,8-15)19-3/h5-6,8-10H,4,7H2,1-3H3/t9-,10-,13-,14+/m1/s1
InChIKeyKBIOEGIFKHZHTJ-MHWZDGSBSA-N
XLogP0.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 50.71
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 (1S,2R,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde?
The IUPAC name of (1S,2R,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde (CID 10515874) is (1S,2R,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde.
What is the SMILES notation for (1S,2R,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde?
The canonical SMILES for (1S,2R,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde is CCC(=O)[C@H]1C[C@H]2C=C[C@]1(OC)C(=O)[C@@]2(C=O)OC.
What is the InChIKey of (1S,2R,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde?
The InChIKey is KBIOEGIFKHZHTJ-MHWZDGSBSA-N. The full InChI is InChI=1S/C14H18O5/c1-4-11(16)10-7-9-5-6-13(10,18-2)12(17)14(9,8-15)19-3/h5-6,8-10H,4,7H2,1-3H3/t9-,10-,13-,14+/m1/s1.
What are the key properties of (1S,2R,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde?
(1S,2R,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde has a molecular weight of 266.29 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde is sourced from PubChem (CID 10515874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).