(1S,4R,7R,13R)-6,6-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione

C14H20O3 — CID 166441729

IUPAC(1S,4R,7R,13R)-6,6-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
SMILESCC1(C)C[C@H]2OC(=O)[C@H]3CCCCC(=O)[C@@H]1[C@H]32
InChIInChI=1S/C14H20O3/c1-14(2)7-10-11-8(13(16)17-10)5-3-4-6-9(15)12(11)14/h8,10-12H,3-7H2,1-2H3/t8-,10+,11+,12+/m0/s1
InChIKeyJHIXQHARPBUCNX-JTLRNRKASA-N
MW236.31 g/mol
LogP2.33
Rot. Bonds

About (1S,4R,7R,13R)-6,6-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione

(1S,4R,7R,13R)-6,6-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione (PubChem CID 166441729) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1S,4R,7R,13R)-6,6-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione.

Molecular Properties

Compound Name(1S,4R,7R,13R)-6,6-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
PubChem CID166441729
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1S,4R,7R,13R)-6,6-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
SMILESCC1(C)C[C@H]2OC(=O)[C@H]3CCCCC(=O)[C@@H]1[C@H]32
InChIInChI=1S/C14H20O3/c1-14(2)7-10-11-8(13(16)17-10)5-3-4-6-9(15)12(11)14/h8,10-12H,3-7H2,1-2H3/t8-,10+,11+,12+/m0/s1
InChIKeyJHIXQHARPBUCNX-JTLRNRKASA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4R,7R,13R)-6,6-dimethyl-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
(4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
CID 134971433
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 (1S,4R,7R,13R)-6,6-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
The IUPAC name of (1S,4R,7R,13R)-6,6-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione (CID 166441729) is (1S,4R,7R,13R)-6,6-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione.
What is the SMILES notation for (1S,4R,7R,13R)-6,6-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
The canonical SMILES for (1S,4R,7R,13R)-6,6-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione is CC1(C)C[C@H]2OC(=O)[C@H]3CCCCC(=O)[C@@H]1[C@H]32.
What is the InChIKey of (1S,4R,7R,13R)-6,6-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
The InChIKey is JHIXQHARPBUCNX-JTLRNRKASA-N. The full InChI is InChI=1S/C14H20O3/c1-14(2)7-10-11-8(13(16)17-10)5-3-4-6-9(15)12(11)14/h8,10-12H,3-7H2,1-2H3/t8-,10+,11+,12+/m0/s1.
What are the key properties of (1S,4R,7R,13R)-6,6-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
(1S,4R,7R,13R)-6,6-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione has a molecular weight of 236.31 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,13R)-6,6-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione is sourced from PubChem (CID 166441729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).