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

C13H16O5 — CID 10610798

IUPAC(1R,2S,4S,5R)-1,5-dimethoxy-2-methyl-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde
SMILESCO[C@]12C=C[C@H](C[C@]1(C)C=O)[C@](C=O)(OC)C2=O
InChIInChI=1S/C13H16O5/c1-11(7-14)6-9-4-5-13(11,18-3)10(16)12(9,8-15)17-2/h4-5,7-9H,6H2,1-3H3/t9-,11-,12+,13+/m1/s1
InChIKeyKENQKAGBPWNTBW-XEZLXBQYSA-N
MW252.27 g/mol
LogP0.32
Rot. Bonds4

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

(1R,2S,4S,5R)-1,5-dimethoxy-2-methyl-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde (PubChem CID 10610798) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (1R,2S,4S,5R)-1,5-dimethoxy-2-methyl-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde.

Molecular Properties

Compound Name(1R,2S,4S,5R)-1,5-dimethoxy-2-methyl-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde
PubChem CID10610798
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(1R,2S,4S,5R)-1,5-dimethoxy-2-methyl-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde
SMILESCO[C@]12C=C[C@H](C[C@]1(C)C=O)[C@](C=O)(OC)C2=O
InChIInChI=1S/C13H16O5/c1-11(7-14)6-9-4-5-13(11,18-3)10(16)12(9,8-15)17-2/h4-5,7-9H,6H2,1-3H3/t9-,11-,12+,13+/m1/s1
InChIKeyKENQKAGBPWNTBW-XEZLXBQYSA-N
XLogP0.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.32
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-2-methyl-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde?
The IUPAC name of (1R,2S,4S,5R)-1,5-dimethoxy-2-methyl-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde (CID 10610798) is (1R,2S,4S,5R)-1,5-dimethoxy-2-methyl-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde.
What is the SMILES notation for (1R,2S,4S,5R)-1,5-dimethoxy-2-methyl-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde?
The canonical SMILES for (1R,2S,4S,5R)-1,5-dimethoxy-2-methyl-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde is CO[C@]12C=C[C@H](C[C@]1(C)C=O)[C@](C=O)(OC)C2=O.
What is the InChIKey of (1R,2S,4S,5R)-1,5-dimethoxy-2-methyl-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde?
The InChIKey is KENQKAGBPWNTBW-XEZLXBQYSA-N. The full InChI is InChI=1S/C13H16O5/c1-11(7-14)6-9-4-5-13(11,18-3)10(16)12(9,8-15)17-2/h4-5,7-9H,6H2,1-3H3/t9-,11-,12+,13+/m1/s1.
What are the key properties of (1R,2S,4S,5R)-1,5-dimethoxy-2-methyl-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde?
(1R,2S,4S,5R)-1,5-dimethoxy-2-methyl-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde has a molecular weight of 252.27 g/mol, XLogP of 0.32, 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-2-methyl-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde is sourced from PubChem (CID 10610798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).