8-phenyl-3,4-dihydro-1H-isochromene-6,7-diol

C15H14O3 — CID 131750844

IUPAC8-phenyl-3,4-dihydro-1H-isochromene-6,7-diol
SMILESOc1cc2c(c(-c3ccccc3)c1O)COCC2
InChIInChI=1S/C15H14O3/c16-13-8-11-6-7-18-9-12(11)14(15(13)17)10-4-2-1-3-5-10/h1-5,8,16-17H,6-7,9H2
InChIKeyVRLJYLQPMSKUMO-UHFFFAOYSA-N
MW242.27 g/mol
LogP2.84
Rot. Bonds1

About 8-phenyl-3,4-dihydro-1H-isochromene-6,7-diol

8-phenyl-3,4-dihydro-1H-isochromene-6,7-diol (PubChem CID 131750844) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is 8-phenyl-3,4-dihydro-1H-isochromene-6,7-diol.

Molecular Properties

Compound Name8-phenyl-3,4-dihydro-1H-isochromene-6,7-diol
PubChem CID131750844
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name8-phenyl-3,4-dihydro-1H-isochromene-6,7-diol
SMILESOc1cc2c(c(-c3ccccc3)c1O)COCC2
InChIInChI=1S/C15H14O3/c16-13-8-11-6-7-18-9-12(11)14(15(13)17)10-4-2-1-3-5-10/h1-5,8,16-17H,6-7,9H2
InChIKeyVRLJYLQPMSKUMO-UHFFFAOYSA-N
XLogP2.84
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-phenyl-3,4-dihydro-1H-isochromene-6,7-diol?
The IUPAC name of 8-phenyl-3,4-dihydro-1H-isochromene-6,7-diol (CID 131750844) is 8-phenyl-3,4-dihydro-1H-isochromene-6,7-diol.
What is the SMILES notation for 8-phenyl-3,4-dihydro-1H-isochromene-6,7-diol?
The canonical SMILES for 8-phenyl-3,4-dihydro-1H-isochromene-6,7-diol is Oc1cc2c(c(-c3ccccc3)c1O)COCC2.
What is the InChIKey of 8-phenyl-3,4-dihydro-1H-isochromene-6,7-diol?
The InChIKey is VRLJYLQPMSKUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3/c16-13-8-11-6-7-18-9-12(11)14(15(13)17)10-4-2-1-3-5-10/h1-5,8,16-17H,6-7,9H2.
What are the key properties of 8-phenyl-3,4-dihydro-1H-isochromene-6,7-diol?
8-phenyl-3,4-dihydro-1H-isochromene-6,7-diol has a molecular weight of 242.27 g/mol, XLogP of 2.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-3,4-dihydro-1H-isochromene-6,7-diol is sourced from PubChem (CID 131750844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).