(1S,4S,7R,13R)-5,5-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione

C14H20O3 — CID 102328528

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

About (1S,4S,7R,13R)-5,5-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione

(1S,4S,7R,13R)-5,5-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione (PubChem CID 102328528) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1S,4S,7R,13R)-5,5-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione.

Molecular Properties

Compound Name(1S,4S,7R,13R)-5,5-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
PubChem CID102328528
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1S,4S,7R,13R)-5,5-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
SMILESCC1(C)C[C@H]2C(=O)CCCC[C@@H]3C(=O)O[C@H]1[C@@H]32
InChIInChI=1S/C14H20O3/c1-14(2)7-9-10(15)6-4-3-5-8-11(9)12(14)17-13(8)16/h8-9,11-12H,3-7H2,1-2H3/t8-,9-,11-,12-/m0/s1
InChIKeyPOBYMSCWODSEAQ-QSFUFRPTSA-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,4S,7R,13R)-5,5-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,13R)-5,5-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
The IUPAC name of (1S,4S,7R,13R)-5,5-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione (CID 102328528) is (1S,4S,7R,13R)-5,5-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione.
What is the SMILES notation for (1S,4S,7R,13R)-5,5-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
The canonical SMILES for (1S,4S,7R,13R)-5,5-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione is CC1(C)C[C@H]2C(=O)CCCC[C@@H]3C(=O)O[C@H]1[C@@H]32.
What is the InChIKey of (1S,4S,7R,13R)-5,5-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
The InChIKey is POBYMSCWODSEAQ-QSFUFRPTSA-N. The full InChI is InChI=1S/C14H20O3/c1-14(2)7-9-10(15)6-4-3-5-8-11(9)12(14)17-13(8)16/h8-9,11-12H,3-7H2,1-2H3/t8-,9-,11-,12-/m0/s1.
What are the key properties of (1S,4S,7R,13R)-5,5-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione?
(1S,4S,7R,13R)-5,5-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,4S,7R,13R)-5,5-dimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione is sourced from PubChem (CID 102328528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).