5-hydroxy-4-methyl-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

C22H32O3 — CID 75110800

IUPAC5-hydroxy-4-methyl-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCC12OC1C(O)C(C)=CC2=O
InChIInChI=1S/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-22-19(23)14-18(5)20(24)21(22)25-22/h8,10,12,14,20-21,24H,6-7,9,11,13H2,1-5H3
InChIKeyDKOXVDVXOYHFHV-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.82
Rot. Bonds8

About 5-hydroxy-4-methyl-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

5-hydroxy-4-methyl-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 75110800) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 5-hydroxy-4-methyl-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name5-hydroxy-4-methyl-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID75110800
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name5-hydroxy-4-methyl-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCC12OC1C(O)C(C)=CC2=O
InChIInChI=1S/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-22-19(23)14-18(5)20(24)21(22)25-22/h8,10,12,14,20-21,24H,6-7,9,11,13H2,1-5H3
InChIKeyDKOXVDVXOYHFHV-UHFFFAOYSA-N
XLogP4.82
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-methyl-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of 5-hydroxy-4-methyl-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 75110800) is 5-hydroxy-4-methyl-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for 5-hydroxy-4-methyl-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for 5-hydroxy-4-methyl-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC(C)=CCCC(C)=CCCC(C)=CCC12OC1C(O)C(C)=CC2=O.
What is the InChIKey of 5-hydroxy-4-methyl-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is DKOXVDVXOYHFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-22-19(23)14-18(5)20(24)21(22)25-22/h8,10,12,14,20-21,24H,6-7,9,11,13H2,1-5H3.
What are the key properties of 5-hydroxy-4-methyl-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
5-hydroxy-4-methyl-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 344.50 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-methyl-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 75110800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).