2-hydroxy-5,11-dimethoxyspiro[5.5]undeca-1,4,9-trien-3-one

C13H16O4 — CID 71373915

IUPAC2-hydroxy-5,11-dimethoxyspiro[5.5]undeca-1,4,9-trien-3-one
SMILESCOC1=CC(=O)C(O)=CC12CCC=CC2OC
InChIInChI=1S/C13H16O4/c1-16-11-5-3-4-6-13(11)8-10(15)9(14)7-12(13)17-2/h3,5,7-8,11,15H,4,6H2,1-2H3
InChIKeyBBVVECSMKRHYCF-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.89
Rot. Bonds2

About 2-hydroxy-5,11-dimethoxyspiro[5.5]undeca-1,4,9-trien-3-one

2-hydroxy-5,11-dimethoxyspiro[5.5]undeca-1,4,9-trien-3-one (PubChem CID 71373915) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-hydroxy-5,11-dimethoxyspiro[5.5]undeca-1,4,9-trien-3-one.

Molecular Properties

Compound Name2-hydroxy-5,11-dimethoxyspiro[5.5]undeca-1,4,9-trien-3-one
PubChem CID71373915
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-hydroxy-5,11-dimethoxyspiro[5.5]undeca-1,4,9-trien-3-one
SMILESCOC1=CC(=O)C(O)=CC12CCC=CC2OC
InChIInChI=1S/C13H16O4/c1-16-11-5-3-4-6-13(11)8-10(15)9(14)7-12(13)17-2/h3,5,7-8,11,15H,4,6H2,1-2H3
InChIKeyBBVVECSMKRHYCF-UHFFFAOYSA-N
XLogP1.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5,11-dimethoxyspiro[5.5]undeca-1,4,9-trien-3-one?
The IUPAC name of 2-hydroxy-5,11-dimethoxyspiro[5.5]undeca-1,4,9-trien-3-one (CID 71373915) is 2-hydroxy-5,11-dimethoxyspiro[5.5]undeca-1,4,9-trien-3-one.
What is the SMILES notation for 2-hydroxy-5,11-dimethoxyspiro[5.5]undeca-1,4,9-trien-3-one?
The canonical SMILES for 2-hydroxy-5,11-dimethoxyspiro[5.5]undeca-1,4,9-trien-3-one is COC1=CC(=O)C(O)=CC12CCC=CC2OC.
What is the InChIKey of 2-hydroxy-5,11-dimethoxyspiro[5.5]undeca-1,4,9-trien-3-one?
The InChIKey is BBVVECSMKRHYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-16-11-5-3-4-6-13(11)8-10(15)9(14)7-12(13)17-2/h3,5,7-8,11,15H,4,6H2,1-2H3.
What are the key properties of 2-hydroxy-5,11-dimethoxyspiro[5.5]undeca-1,4,9-trien-3-one?
2-hydroxy-5,11-dimethoxyspiro[5.5]undeca-1,4,9-trien-3-one has a molecular weight of 236.27 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5,11-dimethoxyspiro[5.5]undeca-1,4,9-trien-3-one is sourced from PubChem (CID 71373915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).