(1S,4S,9R,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridec-6-ene-2,8-dione

C15H20O3 — CID 132602922

IUPAC(1S,4S,9R,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridec-6-ene-2,8-dione
SMILESC[C@@H]1CCC[C@@H]2C(=O)O[C@H]3[C@@H]2C(=CC3(C)C)C1=O
InChIInChI=1S/C15H20O3/c1-8-5-4-6-9-11-10(12(8)16)7-15(2,3)13(11)18-14(9)17/h7-9,11,13H,4-6H2,1-3H3/t8-,9+,11+,13+/m1/s1
InChIKeySEIUFLHUPFOWPB-KOVQTIFSSA-N
MW248.32 g/mol
LogP2.50
Rot. Bonds

About (1S,4S,9R,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridec-6-ene-2,8-dione

(1S,4S,9R,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridec-6-ene-2,8-dione (PubChem CID 132602922) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,4S,9R,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridec-6-ene-2,8-dione.

Molecular Properties

Compound Name(1S,4S,9R,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridec-6-ene-2,8-dione
PubChem CID132602922
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,4S,9R,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridec-6-ene-2,8-dione
SMILESC[C@@H]1CCC[C@@H]2C(=O)O[C@H]3[C@@H]2C(=CC3(C)C)C1=O
InChIInChI=1S/C15H20O3/c1-8-5-4-6-9-11-10(12(8)16)7-15(2,3)13(11)18-14(9)17/h7-9,11,13H,4-6H2,1-3H3/t8-,9+,11+,13+/m1/s1
InChIKeySEIUFLHUPFOWPB-KOVQTIFSSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4S,9R,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridec-6-ene-2,8-dione with MolForge

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Related Compounds

Leukomisin
CID 167683
3,6,9-Trimethyl-3,3A,4,5,9A,9B-Hexahydroazuleno(4,5-B)Furan-2,7-Dione
CID 291264
Yonarolide
CID 15227437
(3S,3aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 16760094
(3S,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 102056196
Achillin
CID 442139
(3S,3aS,9aR,9bR)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 716109
(1S,4S,9Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione
CID 21724970
(3S,3aS,9aR,9bR)-3,6,9-trimethyl-3-(2-methylpropyl)-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
CID 101222503
(3S,3aS,9aS,9bS)-3,6,9,9a-tetramethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 44460695
(3S,3aS,9aS,9bR)-3,3a,6,9-tetramethyl-4,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 162951228
(1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione
CID 163012343

Frequently Asked Questions

What is the IUPAC name of (1S,4S,9R,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridec-6-ene-2,8-dione?
The IUPAC name of (1S,4S,9R,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridec-6-ene-2,8-dione (CID 132602922) is (1S,4S,9R,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridec-6-ene-2,8-dione.
What is the SMILES notation for (1S,4S,9R,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridec-6-ene-2,8-dione?
The canonical SMILES for (1S,4S,9R,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridec-6-ene-2,8-dione is C[C@@H]1CCC[C@@H]2C(=O)O[C@H]3[C@@H]2C(=CC3(C)C)C1=O.
What is the InChIKey of (1S,4S,9R,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridec-6-ene-2,8-dione?
The InChIKey is SEIUFLHUPFOWPB-KOVQTIFSSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-5-4-6-9-11-10(12(8)16)7-15(2,3)13(11)18-14(9)17/h7-9,11,13H,4-6H2,1-3H3/t8-,9+,11+,13+/m1/s1.
What are the key properties of (1S,4S,9R,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridec-6-ene-2,8-dione?
(1S,4S,9R,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridec-6-ene-2,8-dione has a molecular weight of 248.32 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,9R,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridec-6-ene-2,8-dione is sourced from PubChem (CID 132602922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).