3,4-dihydro-1H-isochromene-5,6-diol

C9H10O3 — CID 70279711

IUPAC3,4-dihydro-1H-isochromene-5,6-diol
SMILESOc1ccc2c(c1O)CCOC2
InChIInChI=1S/C9H10O3/c10-8-2-1-6-5-12-4-3-7(6)9(8)11/h1-2,10-11H,3-5H2
InChIKeyXABOHROMWZLJNY-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.17
Rot. Bonds

About 3,4-dihydro-1H-isochromene-5,6-diol

3,4-dihydro-1H-isochromene-5,6-diol (PubChem CID 70279711) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromene-5,6-diol.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromene-5,6-diol
PubChem CID70279711
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name3,4-dihydro-1H-isochromene-5,6-diol
SMILESOc1ccc2c(c1O)CCOC2
InChIInChI=1S/C9H10O3/c10-8-2-1-6-5-12-4-3-7(6)9(8)11/h1-2,10-11H,3-5H2
InChIKeyXABOHROMWZLJNY-UHFFFAOYSA-N
XLogP1.17
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.17
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 3,4-dihydro-1H-isochromene-5,6-diol?
The IUPAC name of 3,4-dihydro-1H-isochromene-5,6-diol (CID 70279711) is 3,4-dihydro-1H-isochromene-5,6-diol.
What is the SMILES notation for 3,4-dihydro-1H-isochromene-5,6-diol?
The canonical SMILES for 3,4-dihydro-1H-isochromene-5,6-diol is Oc1ccc2c(c1O)CCOC2.
What is the InChIKey of 3,4-dihydro-1H-isochromene-5,6-diol?
The InChIKey is XABOHROMWZLJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-8-2-1-6-5-12-4-3-7(6)9(8)11/h1-2,10-11H,3-5H2.
What are the key properties of 3,4-dihydro-1H-isochromene-5,6-diol?
3,4-dihydro-1H-isochromene-5,6-diol has a molecular weight of 166.18 g/mol, XLogP of 1.17, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromene-5,6-diol is sourced from PubChem (CID 70279711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).