4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-2,3,5-triol

C9H10O3 — CID 91575752

IUPAC4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-2,3,5-triol
SMILESCc1c(O)c(O)c2c(c1O)CC2
InChIInChI=1S/C9H10O3/c1-4-7(10)5-2-3-6(5)9(12)8(4)11/h10-12H,2-3H2,1H3
InChIKeyUTZKBYBXKPQWAT-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.21
Rot. Bonds

About 4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-2,3,5-triol

4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-2,3,5-triol (PubChem CID 91575752) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-2,3,5-triol.

Molecular Properties

Compound Name4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-2,3,5-triol
PubChem CID91575752
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-2,3,5-triol
SMILESCc1c(O)c(O)c2c(c1O)CC2
InChIInChI=1S/C9H10O3/c1-4-7(10)5-2-3-6(5)9(12)8(4)11/h10-12H,2-3H2,1H3
InChIKeyUTZKBYBXKPQWAT-UHFFFAOYSA-N
XLogP1.21
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-2,3,5-triol?
The IUPAC name of 4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-2,3,5-triol (CID 91575752) is 4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-2,3,5-triol.
What is the SMILES notation for 4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-2,3,5-triol?
The canonical SMILES for 4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-2,3,5-triol is Cc1c(O)c(O)c2c(c1O)CC2.
What is the InChIKey of 4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-2,3,5-triol?
The InChIKey is UTZKBYBXKPQWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-4-7(10)5-2-3-6(5)9(12)8(4)11/h10-12H,2-3H2,1H3.
What are the key properties of 4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-2,3,5-triol?
4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-2,3,5-triol has a molecular weight of 166.18 g/mol, XLogP of 1.21, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-2,3,5-triol is sourced from PubChem (CID 91575752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).