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

C9H8O2 — CID 22592403

IUPAC3a,7a-dihydro-1-benzofuran-7-carbaldehyde
SMILESO=CC1=CC=CC2C=COC12
InChIInChI=1S/C9H8O2/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-7,9H
InChIKeyPFANMIUJVBKERA-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.21
Rot. Bonds1

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

3a,7a-dihydro-1-benzofuran-7-carbaldehyde (PubChem CID 22592403) has the molecular formula C9H8O2 and a molecular weight of 148.16 g/mol. Its IUPAC name is 3a,7a-dihydro-1-benzofuran-7-carbaldehyde.

Molecular Properties

Compound Name3a,7a-dihydro-1-benzofuran-7-carbaldehyde
PubChem CID22592403
Molecular FormulaC9H8O2
Molecular Weight148.16 g/mol
Exact Mass148.05
IUPAC Name3a,7a-dihydro-1-benzofuran-7-carbaldehyde
SMILESO=CC1=CC=CC2C=COC12
InChIInChI=1S/C9H8O2/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-7,9H
InChIKeyPFANMIUJVBKERA-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

2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-7-carbaldehyde
CID 112712182
2-ethoxy-2H-pyran-3-carbaldehyde
CID 88733641
4a,10a-dihydrophenoxathiine-4-carbaldehyde
CID 71348804
(3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carbaldehyde
CID 24756256
2-(hydroxymethyl)-3a,7a-dihydro-1-benzothiophene-7-carbaldehyde
CID 112712834
3a,7a-dihydro-1-benzofuran-5-carbaldehyde
CID 91063769
8-methyl-8,8a-dihydro-4H-chromene
CID 91606513
3a,6a-dihydrofuro[2,3-b]furan
CID 123720503
3a,7a-dihydro-1-benzofuran-4,7-diamine
CID 129147829
(7aR)-1,7a-dihydro-2,1,3-benzoxadiazole-7-carbaldehyde
CID 163761639
(1R,2R,6S)-tricyclo[4.2.0.02,5]octa-3,7-diene-1,4-dicarbaldehyde
CID 100931779
(E)-3-[2-[(E)-3-oxoprop-1-enyl]cyclopenta-2,4-dien-1-yl]prop-2-enal
CID 132563821

Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydro-1-benzofuran-7-carbaldehyde?
The IUPAC name of 3a,7a-dihydro-1-benzofuran-7-carbaldehyde (CID 22592403) is 3a,7a-dihydro-1-benzofuran-7-carbaldehyde.
What is the SMILES notation for 3a,7a-dihydro-1-benzofuran-7-carbaldehyde?
The canonical SMILES for 3a,7a-dihydro-1-benzofuran-7-carbaldehyde is O=CC1=CC=CC2C=COC12.
What is the InChIKey of 3a,7a-dihydro-1-benzofuran-7-carbaldehyde?
The InChIKey is PFANMIUJVBKERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-7,9H.
What are the key properties of 3a,7a-dihydro-1-benzofuran-7-carbaldehyde?
3a,7a-dihydro-1-benzofuran-7-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-7-carbaldehyde is sourced from PubChem (CID 22592403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).