2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-7-carbaldehyde

C10H10O3 — CID 112712182

IUPAC2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-7-carbaldehyde
SMILESO=CC1=CC=CC2C=C(CO)OC12
InChIInChI=1S/C10H10O3/c11-5-8-3-1-2-7-4-9(6-12)13-10(7)8/h1-5,7,10,12H,6H2
InChIKeyBIXKKZFEXFCZGP-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.57
Rot. Bonds2

About 2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-7-carbaldehyde

2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-7-carbaldehyde (PubChem CID 112712182) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-7-carbaldehyde.

Molecular Properties

Compound Name2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-7-carbaldehyde
PubChem CID112712182
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-7-carbaldehyde
SMILESO=CC1=CC=CC2C=C(CO)OC12
InChIInChI=1S/C10H10O3/c11-5-8-3-1-2-7-4-9(6-12)13-10(7)8/h1-5,7,10,12H,6H2
InChIKeyBIXKKZFEXFCZGP-UHFFFAOYSA-N
XLogP0.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[7-(aminomethyl)-3a,7a-dihydro-1-benzofuran-2-yl]methanol
CID 112712254
3a,7a-dihydro-1-benzofuran-7-carbaldehyde
CID 22592403
2-(hydroxymethyl)-3a,7a-dihydro-1-benzothiophene-7-carbaldehyde
CID 112712834
4a,10a-dihydrophenoxathiine-4-carbaldehyde
CID 71348804
1-[2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-5-yl]ethanone
CID 112712625
(3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carbaldehyde
CID 24756256
(1R,2R,6S)-tricyclo[4.2.0.02,5]octa-3,7-diene-1,4-dicarbaldehyde
CID 100931779
2-ethoxy-2H-pyran-3-carbaldehyde
CID 88733641
methyl (3Z,7Z)-6-(formyloxymethyl)-8-(hydroxymethyl)-4-methyl-2,6-dihydro-1,5-dioxocine-2-carboxylate
CID 88957377
2-amino-1-[2-(hydroxymethyl)-3a,7a-dihydro-1H-indol-7-yl]ethanol
CID 112713618
4a,8a-dihydronaphthalene-2-carbaldehyde
CID 45083972
2,6-bis(hydroxymethyl)benzaldehyde
CID 87930844

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-7-carbaldehyde?
The IUPAC name of 2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-7-carbaldehyde (CID 112712182) is 2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-7-carbaldehyde.
What is the SMILES notation for 2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-7-carbaldehyde?
The canonical SMILES for 2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-7-carbaldehyde is O=CC1=CC=CC2C=C(CO)OC12.
What is the InChIKey of 2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-7-carbaldehyde?
The InChIKey is BIXKKZFEXFCZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c11-5-8-3-1-2-7-4-9(6-12)13-10(7)8/h1-5,7,10,12H,6H2.
What are the key properties of 2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-7-carbaldehyde?
2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-7-carbaldehyde has a molecular weight of 178.19 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-7-carbaldehyde is sourced from PubChem (CID 112712182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).