3,6-dihydroxy-1-oxo-3,4-dihydrobenzo[h]isochromene-5-carbaldehyde

C14H10O5 — CID 169028134

IUPAC3,6-dihydroxy-1-oxo-3,4-dihydrobenzo[h]isochromene-5-carbaldehyde
SMILESO=Cc1c2c(c3ccccc3c1O)C(=O)OC(O)C2
InChIInChI=1S/C14H10O5/c15-6-10-9-5-11(16)19-14(18)12(9)7-3-1-2-4-8(7)13(10)17/h1-4,6,11,16-17H,5H2
InChIKeyQAFWFUZNQIMTMQ-UHFFFAOYSA-N
MW258.23 g/mol
LogP1.39
Rot. Bonds1

About 3,6-dihydroxy-1-oxo-3,4-dihydrobenzo[h]isochromene-5-carbaldehyde

3,6-dihydroxy-1-oxo-3,4-dihydrobenzo[h]isochromene-5-carbaldehyde (PubChem CID 169028134) has the molecular formula C14H10O5 and a molecular weight of 258.23 g/mol. Its IUPAC name is 3,6-dihydroxy-1-oxo-3,4-dihydrobenzo[h]isochromene-5-carbaldehyde.

Molecular Properties

Compound Name3,6-dihydroxy-1-oxo-3,4-dihydrobenzo[h]isochromene-5-carbaldehyde
PubChem CID169028134
Molecular FormulaC14H10O5
Molecular Weight258.23 g/mol
Exact Mass258.05
IUPAC Name3,6-dihydroxy-1-oxo-3,4-dihydrobenzo[h]isochromene-5-carbaldehyde
SMILESO=Cc1c2c(c3ccccc3c1O)C(=O)OC(O)C2
InChIInChI=1S/C14H10O5/c15-6-10-9-5-11(16)19-14(18)12(9)7-3-1-2-4-8(7)13(10)17/h1-4,6,11,16-17H,5H2
InChIKeyQAFWFUZNQIMTMQ-UHFFFAOYSA-N
XLogP1.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,6-dihydroxy-1-oxo-3,4-dihydrobenzo[h]isochromene-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxy-1-oxo-3,4-dihydrobenzo[h]isochromene-5-carbaldehyde?
The IUPAC name of 3,6-dihydroxy-1-oxo-3,4-dihydrobenzo[h]isochromene-5-carbaldehyde (CID 169028134) is 3,6-dihydroxy-1-oxo-3,4-dihydrobenzo[h]isochromene-5-carbaldehyde.
What is the SMILES notation for 3,6-dihydroxy-1-oxo-3,4-dihydrobenzo[h]isochromene-5-carbaldehyde?
The canonical SMILES for 3,6-dihydroxy-1-oxo-3,4-dihydrobenzo[h]isochromene-5-carbaldehyde is O=Cc1c2c(c3ccccc3c1O)C(=O)OC(O)C2.
What is the InChIKey of 3,6-dihydroxy-1-oxo-3,4-dihydrobenzo[h]isochromene-5-carbaldehyde?
The InChIKey is QAFWFUZNQIMTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O5/c15-6-10-9-5-11(16)19-14(18)12(9)7-3-1-2-4-8(7)13(10)17/h1-4,6,11,16-17H,5H2.
What are the key properties of 3,6-dihydroxy-1-oxo-3,4-dihydrobenzo[h]isochromene-5-carbaldehyde?
3,6-dihydroxy-1-oxo-3,4-dihydrobenzo[h]isochromene-5-carbaldehyde has a molecular weight of 258.23 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-1-oxo-3,4-dihydrobenzo[h]isochromene-5-carbaldehyde is sourced from PubChem (CID 169028134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).