(3aS,4S,6aR)-3,3a,4,5,6,6a-hexahydro-1H-furo[3,4-c]pyrrole-4-carbaldehyde

C7H11NO2 — CID 89149437

IUPAC(3aS,4S,6aR)-3,3a,4,5,6,6a-hexahydro-1H-furo[3,4-c]pyrrole-4-carbaldehyde
SMILESO=C[C@H]1NC[C@@H]2COC[C@@H]21
InChIInChI=1S/C7H11NO2/c9-2-7-6-4-10-3-5(6)1-8-7/h2,5-8H,1,3-4H2/t5-,6+,7-/m1/s1
InChIKeyZDORZWUZZAATOH-DSYKOEDSSA-N
MW141.17 g/mol
LogP-0.58
Rot. Bonds1

About (3aS,4S,6aR)-3,3a,4,5,6,6a-hexahydro-1H-furo[3,4-c]pyrrole-4-carbaldehyde

(3aS,4S,6aR)-3,3a,4,5,6,6a-hexahydro-1H-furo[3,4-c]pyrrole-4-carbaldehyde (PubChem CID 89149437) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (3aS,4S,6aR)-3,3a,4,5,6,6a-hexahydro-1H-furo[3,4-c]pyrrole-4-carbaldehyde.

Molecular Properties

Compound Name(3aS,4S,6aR)-3,3a,4,5,6,6a-hexahydro-1H-furo[3,4-c]pyrrole-4-carbaldehyde
PubChem CID89149437
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(3aS,4S,6aR)-3,3a,4,5,6,6a-hexahydro-1H-furo[3,4-c]pyrrole-4-carbaldehyde
SMILESO=C[C@H]1NC[C@@H]2COC[C@@H]21
InChIInChI=1S/C7H11NO2/c9-2-7-6-4-10-3-5(6)1-8-7/h2,5-8H,1,3-4H2/t5-,6+,7-/m1/s1
InChIKeyZDORZWUZZAATOH-DSYKOEDSSA-N
XLogP-0.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-3,3a,4,5,6,6a-hexahydro-1H-furo[3,4-c]pyrrole-4-carbaldehyde?
The IUPAC name of (3aS,4S,6aR)-3,3a,4,5,6,6a-hexahydro-1H-furo[3,4-c]pyrrole-4-carbaldehyde (CID 89149437) is (3aS,4S,6aR)-3,3a,4,5,6,6a-hexahydro-1H-furo[3,4-c]pyrrole-4-carbaldehyde.
What is the SMILES notation for (3aS,4S,6aR)-3,3a,4,5,6,6a-hexahydro-1H-furo[3,4-c]pyrrole-4-carbaldehyde?
The canonical SMILES for (3aS,4S,6aR)-3,3a,4,5,6,6a-hexahydro-1H-furo[3,4-c]pyrrole-4-carbaldehyde is O=C[C@H]1NC[C@@H]2COC[C@@H]21.
What is the InChIKey of (3aS,4S,6aR)-3,3a,4,5,6,6a-hexahydro-1H-furo[3,4-c]pyrrole-4-carbaldehyde?
The InChIKey is ZDORZWUZZAATOH-DSYKOEDSSA-N. The full InChI is InChI=1S/C7H11NO2/c9-2-7-6-4-10-3-5(6)1-8-7/h2,5-8H,1,3-4H2/t5-,6+,7-/m1/s1.
What are the key properties of (3aS,4S,6aR)-3,3a,4,5,6,6a-hexahydro-1H-furo[3,4-c]pyrrole-4-carbaldehyde?
(3aS,4S,6aR)-3,3a,4,5,6,6a-hexahydro-1H-furo[3,4-c]pyrrole-4-carbaldehyde has a molecular weight of 141.17 g/mol, XLogP of -0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-3,3a,4,5,6,6a-hexahydro-1H-furo[3,4-c]pyrrole-4-carbaldehyde is sourced from PubChem (CID 89149437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).