5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde

C9H12O4 — CID 22085202

IUPAC5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
SMILESCOC1CC2OC(=O)CC2C1C=O
InChIInChI=1S/C9H12O4/c1-12-7-3-8-5(6(7)4-10)2-9(11)13-8/h4-8H,2-3H2,1H3
InChIKeyMOQAIGQKUKIVAB-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.15
Rot. Bonds2

About 5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde

5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde (PubChem CID 22085202) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
PubChem CID22085202
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
SMILESCOC1CC2OC(=O)CC2C1C=O
InChIInChI=1S/C9H12O4/c1-12-7-3-8-5(6(7)4-10)2-9(11)13-8/h4-8H,2-3H2,1H3
InChIKeyMOQAIGQKUKIVAB-UHFFFAOYSA-N
XLogP0.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
The IUPAC name of 5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde (CID 22085202) is 5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde.
What is the SMILES notation for 5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
The canonical SMILES for 5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde is COC1CC2OC(=O)CC2C1C=O.
What is the InChIKey of 5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
The InChIKey is MOQAIGQKUKIVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-12-7-3-8-5(6(7)4-10)2-9(11)13-8/h4-8H,2-3H2,1H3.
What are the key properties of 5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde has a molecular weight of 184.19 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde is sourced from PubChem (CID 22085202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).