(5S,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione

C15H22O3 — CID 637138

IUPAC(5S,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione
SMILESC[C@H]1CCCC2=C[C@@H](OC2=O)C(C)(C)CCC1=O
InChIInChI=1S/C15H22O3/c1-10-5-4-6-11-9-13(18-14(11)17)15(2,3)8-7-12(10)16/h9-10,13H,4-8H2,1-3H3/t10-,13+/m0/s1
InChIKeyLLGOQLGIEBQDFP-GXFFZTMASA-N
MW250.34 g/mol
LogP3.03
Rot. Bonds

About (5S,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione

(5S,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione (PubChem CID 637138) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (5S,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione.

Molecular Properties

Compound Name(5S,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione
PubChem CID637138
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(5S,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione
SMILESC[C@H]1CCCC2=C[C@@H](OC2=O)C(C)(C)CCC1=O
InChIInChI=1S/C15H22O3/c1-10-5-4-6-11-9-13(18-14(11)17)15(2,3)8-7-12(10)16/h9-10,13H,4-8H2,1-3H3/t10-,13+/m0/s1
InChIKeyLLGOQLGIEBQDFP-GXFFZTMASA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione?
The IUPAC name of (5S,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione (CID 637138) is (5S,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione.
What is the SMILES notation for (5S,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione?
The canonical SMILES for (5S,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione is C[C@H]1CCCC2=C[C@@H](OC2=O)C(C)(C)CCC1=O.
What is the InChIKey of (5S,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione?
The InChIKey is LLGOQLGIEBQDFP-GXFFZTMASA-N. The full InChI is InChI=1S/C15H22O3/c1-10-5-4-6-11-9-13(18-14(11)17)15(2,3)8-7-12(10)16/h9-10,13H,4-8H2,1-3H3/t10-,13+/m0/s1.
What are the key properties of (5S,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione?
(5S,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione has a molecular weight of 250.34 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione is sourced from PubChem (CID 637138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).