13-ethyl-13-hydroxy-7-methoxy-6-methyl-10-oxabicyclo[6.5.0]trideca-1(8),2,6-trien-11-one

C16H22O4 — CID 123268736

IUPAC13-ethyl-13-hydroxy-7-methoxy-6-methyl-10-oxabicyclo[6.5.0]trideca-1(8),2,6-trien-11-one
SMILESCCC1(O)CC(=O)OCC2=C1C=CCCC(C)=C2OC
InChIInChI=1S/C16H22O4/c1-4-16(18)9-14(17)20-10-12-13(16)8-6-5-7-11(2)15(12)19-3/h6,8,18H,4-5,7,9-10H2,1-3H3
InChIKeyWGFRBZKKMXXETF-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.64
Rot. Bonds2

About 13-ethyl-13-hydroxy-7-methoxy-6-methyl-10-oxabicyclo[6.5.0]trideca-1(8),2,6-trien-11-one

13-ethyl-13-hydroxy-7-methoxy-6-methyl-10-oxabicyclo[6.5.0]trideca-1(8),2,6-trien-11-one (PubChem CID 123268736) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 13-ethyl-13-hydroxy-7-methoxy-6-methyl-10-oxabicyclo[6.5.0]trideca-1(8),2,6-trien-11-one.

Molecular Properties

Compound Name13-ethyl-13-hydroxy-7-methoxy-6-methyl-10-oxabicyclo[6.5.0]trideca-1(8),2,6-trien-11-one
PubChem CID123268736
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name13-ethyl-13-hydroxy-7-methoxy-6-methyl-10-oxabicyclo[6.5.0]trideca-1(8),2,6-trien-11-one
SMILESCCC1(O)CC(=O)OCC2=C1C=CCCC(C)=C2OC
InChIInChI=1S/C16H22O4/c1-4-16(18)9-14(17)20-10-12-13(16)8-6-5-7-11(2)15(12)19-3/h6,8,18H,4-5,7,9-10H2,1-3H3
InChIKeyWGFRBZKKMXXETF-UHFFFAOYSA-N
XLogP2.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-13-hydroxy-7-methoxy-6-methyl-10-oxabicyclo[6.5.0]trideca-1(8),2,6-trien-11-one?
The IUPAC name of 13-ethyl-13-hydroxy-7-methoxy-6-methyl-10-oxabicyclo[6.5.0]trideca-1(8),2,6-trien-11-one (CID 123268736) is 13-ethyl-13-hydroxy-7-methoxy-6-methyl-10-oxabicyclo[6.5.0]trideca-1(8),2,6-trien-11-one.
What is the SMILES notation for 13-ethyl-13-hydroxy-7-methoxy-6-methyl-10-oxabicyclo[6.5.0]trideca-1(8),2,6-trien-11-one?
The canonical SMILES for 13-ethyl-13-hydroxy-7-methoxy-6-methyl-10-oxabicyclo[6.5.0]trideca-1(8),2,6-trien-11-one is CCC1(O)CC(=O)OCC2=C1C=CCCC(C)=C2OC.
What is the InChIKey of 13-ethyl-13-hydroxy-7-methoxy-6-methyl-10-oxabicyclo[6.5.0]trideca-1(8),2,6-trien-11-one?
The InChIKey is WGFRBZKKMXXETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-16(18)9-14(17)20-10-12-13(16)8-6-5-7-11(2)15(12)19-3/h6,8,18H,4-5,7,9-10H2,1-3H3.
What are the key properties of 13-ethyl-13-hydroxy-7-methoxy-6-methyl-10-oxabicyclo[6.5.0]trideca-1(8),2,6-trien-11-one?
13-ethyl-13-hydroxy-7-methoxy-6-methyl-10-oxabicyclo[6.5.0]trideca-1(8),2,6-trien-11-one has a molecular weight of 278.35 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-13-hydroxy-7-methoxy-6-methyl-10-oxabicyclo[6.5.0]trideca-1(8),2,6-trien-11-one is sourced from PubChem (CID 123268736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).