(4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione

C15H22O3 — CID 134971433

IUPAC(4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
SMILESC[C@@H]1CCCC2C(=O)O[C@H]3[C@@H]2[C@H](CC3(C)C)C1=O
InChIInChI=1S/C15H22O3/c1-8-5-4-6-9-11-10(12(8)16)7-15(2,3)13(11)18-14(9)17/h8-11,13H,4-7H2,1-3H3/t8-,9?,10+,11+,13+/m1/s1
InChIKeyUEOBEAJSRJXKEQ-WTZKSNKNSA-N
MW250.34 g/mol
LogP2.58
Rot. Bonds

About (4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione

(4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione (PubChem CID 134971433) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione.

Molecular Properties

Compound Name(4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
PubChem CID134971433
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
SMILESC[C@@H]1CCCC2C(=O)O[C@H]3[C@@H]2[C@H](CC3(C)C)C1=O
InChIInChI=1S/C15H22O3/c1-8-5-4-6-9-11-10(12(8)16)7-15(2,3)13(11)18-14(9)17/h8-11,13H,4-7H2,1-3H3/t8-,9?,10+,11+,13+/m1/s1
InChIKeyUEOBEAJSRJXKEQ-WTZKSNKNSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione with MolForge

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Related Compounds

(2AS,4AS,6R,9AS,9BR)-3,3,6-Trimethyldecahydro-2-oxacycloocta[CD]pentalene-1,5-dione
CID 10911945
gamma-Lactone-2-keto[5.5.5.5]fenestrane
CID 170835689
(3aR,6aS)-4,4-dimethyl-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 15259808
(1S,3aR,4R,6aS)-6a-methyl-1-(3-oxobutyl)-4-propan-2-yl-3a,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3-one
CID 44512746
methyl (1S,3R,3aR,6aS)-5-acetyl-1-acetyloxy-3,6,6-trimethyl-1,2,3,4,5,6a-hexahydropentalene-3a-carboxylate
CID 13874301
ethyl 2-[(3aS,6aR)-2,2-dimethyl-5-oxo-3,4,6,6a-tetrahydro-1H-pentalen-3a-yl]acetate
CID 24754359
[(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate
CID 56590832
methyl 3a,5-dimethyl-2-oxo-3b,4,6,6a,7,7a-hexahydro-3H-pentaleno[2,1-b]furan-5-carboxylate
CID 134860690
(1S,4S,13R)-6,10-dimethoxy-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
CID 134950541
(1S,4R,7R,13R)-6,6-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
CID 166441729
1H-Cyclopenta[c]furan-1-one, hexahydro-3,6,6-trimethyl-
CID 557207
(1S,4R,7S,13R)-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
CID 11020088

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
The IUPAC name of (4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione (CID 134971433) is (4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione.
What is the SMILES notation for (4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
The canonical SMILES for (4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione is C[C@@H]1CCCC2C(=O)O[C@H]3[C@@H]2[C@H](CC3(C)C)C1=O.
What is the InChIKey of (4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
The InChIKey is UEOBEAJSRJXKEQ-WTZKSNKNSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-5-4-6-9-11-10(12(8)16)7-15(2,3)13(11)18-14(9)17/h8-11,13H,4-7H2,1-3H3/t8-,9?,10+,11+,13+/m1/s1.
What are the key properties of (4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
(4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione has a molecular weight of 250.34 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione is sourced from PubChem (CID 134971433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).