(1R,5S,6R,9S,11R,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione

C14H18O3 — CID 15727111

IUPAC(1R,5S,6R,9S,11R,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione
SMILESC[C@@H]1C[C@H]2OCC(=O)[C@@H]3[C@H]2[C@H](C=C[C@H]3C)C1=O
InChIInChI=1S/C14H18O3/c1-7-3-4-9-13-11(5-8(2)14(9)16)17-6-10(15)12(7)13/h3-4,7-9,11-13H,5-6H2,1-2H3/t7-,8-,9+,11-,12-,13+/m1/s1
InChIKeyOMGNPOBGNQOHOB-AVYJGBBBSA-N
MW234.29 g/mol
LogP1.62
Rot. Bonds

About (1R,5S,6R,9S,11R,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione

(1R,5S,6R,9S,11R,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione (PubChem CID 15727111) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1R,5S,6R,9S,11R,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione.

Molecular Properties

Compound Name(1R,5S,6R,9S,11R,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione
PubChem CID15727111
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1R,5S,6R,9S,11R,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione
SMILESC[C@@H]1C[C@H]2OCC(=O)[C@@H]3[C@H]2[C@H](C=C[C@H]3C)C1=O
InChIInChI=1S/C14H18O3/c1-7-3-4-9-13-11(5-8(2)14(9)16)17-6-10(15)12(7)13/h3-4,7-9,11-13H,5-6H2,1-2H3/t7-,8-,9+,11-,12-,13+/m1/s1
InChIKeyOMGNPOBGNQOHOB-AVYJGBBBSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,9S,11R,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione with MolForge

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Related Compounds

(1S,6S)-10,10-dimethoxy-4-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,9-dione
CID 134957032
(1R,5S,9S,13R)-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione
CID 135036757
3-(Cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587091
4a,5,6,6a,9a,9b-hexahydro-4H-cyclopenta[h]chromene-3,7-dione
CID 69264335
4-Ethyl-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-5,6-dione
CID 91546670
(1S,5R,9S,12S,13R)-12-methyl-2-oxatricyclo[7.3.1.05,13]tridec-6-en-3-one
CID 15457499
(1R,5S,6R,9S,11S,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione
CID 15727112

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,9S,11R,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione?
The IUPAC name of (1R,5S,6R,9S,11R,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione (CID 15727111) is (1R,5S,6R,9S,11R,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione.
What is the SMILES notation for (1R,5S,6R,9S,11R,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione?
The canonical SMILES for (1R,5S,6R,9S,11R,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione is C[C@@H]1C[C@H]2OCC(=O)[C@@H]3[C@H]2[C@H](C=C[C@H]3C)C1=O.
What is the InChIKey of (1R,5S,6R,9S,11R,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione?
The InChIKey is OMGNPOBGNQOHOB-AVYJGBBBSA-N. The full InChI is InChI=1S/C14H18O3/c1-7-3-4-9-13-11(5-8(2)14(9)16)17-6-10(15)12(7)13/h3-4,7-9,11-13H,5-6H2,1-2H3/t7-,8-,9+,11-,12-,13+/m1/s1.
What are the key properties of (1R,5S,6R,9S,11R,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione?
(1R,5S,6R,9S,11R,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione has a molecular weight of 234.29 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,9S,11R,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione is sourced from PubChem (CID 15727111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).