6-hydroxy-3H-isochromene-1-carbaldehyde

C10H8O3 — CID 141005114

IUPAC6-hydroxy-3H-isochromene-1-carbaldehyde
SMILESO=CC1=c2ccc(O)cc2=CCO1
InChIInChI=1S/C10H8O3/c11-6-10-9-2-1-8(12)5-7(9)3-4-13-10/h1-3,5-6,12H,4H2
InChIKeyDYAMSTVEFLHFMU-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.49
Rot. Bonds1

About 6-hydroxy-3H-isochromene-1-carbaldehyde

6-hydroxy-3H-isochromene-1-carbaldehyde (PubChem CID 141005114) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is 6-hydroxy-3H-isochromene-1-carbaldehyde.

Molecular Properties

Compound Name6-hydroxy-3H-isochromene-1-carbaldehyde
PubChem CID141005114
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Name6-hydroxy-3H-isochromene-1-carbaldehyde
SMILESO=CC1=c2ccc(O)cc2=CCO1
InChIInChI=1S/C10H8O3/c11-6-10-9-2-1-8(12)5-7(9)3-4-13-10/h1-3,5-6,12H,4H2
InChIKeyDYAMSTVEFLHFMU-UHFFFAOYSA-N
XLogP-0.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.49
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

3-(Cyclohexa-1,5-dien-1-ylmethoxy)-6-(fluoromethyl)-4-oxopyran-2-carbaldehyde
CID 144109095
2,7-Dihydrochromen-8-one
CID 66738258
6-pentoxy-3H-isochromene-1-carbaldehyde
CID 141005116
7-hydroxy-3H-isochromene-4-carbaldehyde
CID 174357012
2,5-Dihydrochromen-8-one
CID 176309282

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3H-isochromene-1-carbaldehyde?
The IUPAC name of 6-hydroxy-3H-isochromene-1-carbaldehyde (CID 141005114) is 6-hydroxy-3H-isochromene-1-carbaldehyde.
What is the SMILES notation for 6-hydroxy-3H-isochromene-1-carbaldehyde?
The canonical SMILES for 6-hydroxy-3H-isochromene-1-carbaldehyde is O=CC1=c2ccc(O)cc2=CCO1.
What is the InChIKey of 6-hydroxy-3H-isochromene-1-carbaldehyde?
The InChIKey is DYAMSTVEFLHFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3/c11-6-10-9-2-1-8(12)5-7(9)3-4-13-10/h1-3,5-6,12H,4H2.
What are the key properties of 6-hydroxy-3H-isochromene-1-carbaldehyde?
6-hydroxy-3H-isochromene-1-carbaldehyde has a molecular weight of 176.17 g/mol, XLogP of -0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3H-isochromene-1-carbaldehyde is sourced from PubChem (CID 141005114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).