1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-carbaldehyde

C9H12O4 — CID 23269155

IUPAC1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-carbaldehyde
SMILESCOC1OC(=O)C2CC(C=O)CC12
InChIInChI=1S/C9H12O4/c1-12-9-7-3-5(4-10)2-6(7)8(11)13-9/h4-7,9H,2-3H2,1H3
InChIKeyVRDSZLRVMVOXKU-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.36
Rot. Bonds2

About 1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-carbaldehyde

1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-carbaldehyde (PubChem CID 23269155) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-carbaldehyde.

Molecular Properties

Compound Name1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-carbaldehyde
PubChem CID23269155
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-carbaldehyde
SMILESCOC1OC(=O)C2CC(C=O)CC12
InChIInChI=1S/C9H12O4/c1-12-9-7-3-5(4-10)2-6(7)8(11)13-9/h4-7,9H,2-3H2,1H3
InChIKeyVRDSZLRVMVOXKU-UHFFFAOYSA-N
XLogP0.36
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 ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-carbaldehyde with MolForge

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Launch Full Analysis

Related Compounds

(3aR,6aS)-1-methoxy-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 15933477
ethyl (1S,3aR,6S,6aS)-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 25149470
3-Oxabicyclo[3.3.0]octane-2,7-dione, 4-methoxy-, trans-
CID 543128
methyl 5-formyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4-carboxylate
CID 144538170
9-Methoxy-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione
CID 163939837
methyl (1S,2R,3S,4S,6R,7R)-4-formyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate
CID 10704524
(1R,2R,3S,4S,6R,7R)-1-methoxy-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3,4-dicarbaldehyde
CID 10751804
ethyl (1S,3aR,6S,6aS)-1-ethoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 25148414
ethyl (1S,3aR,6R,6aS)-1-ethoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 25148415
ethyl (1S,3aR,6R,6aS)-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 25149471
ethyl (1S,3aR,4R,6S,6aS)-1-ethoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 25149472
ethyl (1S,3aR,4R,6S,6aS)-1-methoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 25149649

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-carbaldehyde?
The IUPAC name of 1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-carbaldehyde (CID 23269155) is 1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-carbaldehyde.
What is the SMILES notation for 1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-carbaldehyde?
The canonical SMILES for 1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-carbaldehyde is COC1OC(=O)C2CC(C=O)CC12.
What is the InChIKey of 1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-carbaldehyde?
The InChIKey is VRDSZLRVMVOXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-12-9-7-3-5(4-10)2-6(7)8(11)13-9/h4-7,9H,2-3H2,1H3.
What are the key properties of 1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-carbaldehyde?
1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-carbaldehyde has a molecular weight of 184.19 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-carbaldehyde is sourced from PubChem (CID 23269155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).