13-hydroxy-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-one

C15H20O3 — CID 71728851

IUPAC13-hydroxy-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-one
SMILESCC1CCCCc2cc(O)ccc2OC(=O)CC1
InChIInChI=1S/C15H20O3/c1-11-4-2-3-5-12-10-13(16)7-8-14(12)18-15(17)9-6-11/h7-8,10-11,16H,2-6,9H2,1H3
InChIKeyUJVXOPNXJHOBSW-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.44
Rot. Bonds

About 13-hydroxy-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-one

13-hydroxy-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-one (PubChem CID 71728851) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 13-hydroxy-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-one.

Molecular Properties

Compound Name13-hydroxy-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-one
PubChem CID71728851
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name13-hydroxy-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-one
SMILESCC1CCCCc2cc(O)ccc2OC(=O)CC1
InChIInChI=1S/C15H20O3/c1-11-4-2-3-5-12-10-13(16)7-8-14(12)18-15(17)9-6-11/h7-8,10-11,16H,2-6,9H2,1H3
InChIKeyUJVXOPNXJHOBSW-UHFFFAOYSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-one?
The IUPAC name of 13-hydroxy-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-one (CID 71728851) is 13-hydroxy-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-one.
What is the SMILES notation for 13-hydroxy-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-one?
The canonical SMILES for 13-hydroxy-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-one is CC1CCCCc2cc(O)ccc2OC(=O)CC1.
What is the InChIKey of 13-hydroxy-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-one?
The InChIKey is UJVXOPNXJHOBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-11-4-2-3-5-12-10-13(16)7-8-14(12)18-15(17)9-6-11/h7-8,10-11,16H,2-6,9H2,1H3.
What are the key properties of 13-hydroxy-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-one?
13-hydroxy-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 248.32 g/mol, XLogP of 3.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 71728851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).