3a,7a-dihydro-1-benzofuran-5-carbaldehyde

C9H8O2 — CID 91063769

IUPAC3a,7a-dihydro-1-benzofuran-5-carbaldehyde
SMILESO=CC1=CC2C=COC2C=C1
InChIInChI=1S/C9H8O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6,8-9H
InChIKeyKNXPZLIPVSLAOZ-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.21
Rot. Bonds1

About 3a,7a-dihydro-1-benzofuran-5-carbaldehyde

3a,7a-dihydro-1-benzofuran-5-carbaldehyde (PubChem CID 91063769) has the molecular formula C9H8O2 and a molecular weight of 148.16 g/mol. Its IUPAC name is 3a,7a-dihydro-1-benzofuran-5-carbaldehyde.

Molecular Properties

Compound Name3a,7a-dihydro-1-benzofuran-5-carbaldehyde
PubChem CID91063769
Molecular FormulaC9H8O2
Molecular Weight148.16 g/mol
Exact Mass148.05
IUPAC Name3a,7a-dihydro-1-benzofuran-5-carbaldehyde
SMILESO=CC1=CC2C=COC2C=C1
InChIInChI=1S/C9H8O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6,8-9H
InChIKeyKNXPZLIPVSLAOZ-UHFFFAOYSA-N
XLogP1.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4a,8a-dihydronaphthalene-2-carbaldehyde
CID 45083972
(7aS)-3a,7a-dihydro-1,3-benzodioxole-5-carbaldehyde
CID 90048315
5-(2,2-dimethylpropyl)-3a,7a-dihydro-1-benzofuran
CID 167062080
2-(3a,7a-dihydro-1-benzofuran-5-yl)ethanamine
CID 112711949
4-chloro-5a,9a-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 91426213
3a,7a-dihydro-1-benzothiophene-6-carbaldehyde
CID 112711982
1-methyl-3a,7a-dihydroindole-6-carbaldehyde
CID 112711914
1-(3a,7a-dihydro-1-benzofuran-6-yl)-2-aminoethanol
CID 112712259
8-methylbicyclo[4.1.1]octa-2,4-diene-3,7-dicarbaldehyde
CID 89343336
3a,7a-dihydro-1-benzofuran-7-carbaldehyde
CID 22592403
7-methyl-6,8a-dihydro-3aH-cyclohepta[b]furan
CID 91444730
3-aminocyclohepta-1,4,6-triene-1-carbaldehyde
CID 142495004

Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydro-1-benzofuran-5-carbaldehyde?
The IUPAC name of 3a,7a-dihydro-1-benzofuran-5-carbaldehyde (CID 91063769) is 3a,7a-dihydro-1-benzofuran-5-carbaldehyde.
What is the SMILES notation for 3a,7a-dihydro-1-benzofuran-5-carbaldehyde?
The canonical SMILES for 3a,7a-dihydro-1-benzofuran-5-carbaldehyde is O=CC1=CC2C=COC2C=C1.
What is the InChIKey of 3a,7a-dihydro-1-benzofuran-5-carbaldehyde?
The InChIKey is KNXPZLIPVSLAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6,8-9H.
What are the key properties of 3a,7a-dihydro-1-benzofuran-5-carbaldehyde?
3a,7a-dihydro-1-benzofuran-5-carbaldehyde has a molecular weight of 148.16 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dihydro-1-benzofuran-5-carbaldehyde is sourced from PubChem (CID 91063769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).