(1R,4S,7R,8R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione

C24H32O6 — CID 139190698

IUPAC(1R,4S,7R,8R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione
SMILESC[C@@]12CC[C@H]3C(=O)O[C@@H](CC1)[C@]2(C)C3=O.C[C@@]12CC[C@H]3C(=O)O[C@@H](CC1)[C@]2(C)C3=O
InChIInChI=1S/2C12H16O3/c2*1-11-5-3-7-9(13)12(11,2)8(4-6-11)15-10(7)14/h2*7-8H,3-6H2,1-2H3/t2*7-,8+,11-,12-/m11/s1
InChIKeyJTAPCOAPWKFVLT-DPVWJMJSSA-N
MW416.51 g/mol
LogP3.39
Rot. Bonds

About (1R,4S,7R,8R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione

(1R,4S,7R,8R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione (PubChem CID 139190698) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is (1R,4S,7R,8R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione.

Molecular Properties

Compound Name(1R,4S,7R,8R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione
PubChem CID139190698
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name(1R,4S,7R,8R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione
SMILESC[C@@]12CC[C@H]3C(=O)O[C@@H](CC1)[C@]2(C)C3=O.C[C@@]12CC[C@H]3C(=O)O[C@@H](CC1)[C@]2(C)C3=O
InChIInChI=1S/2C12H16O3/c2*1-11-5-3-7-9(13)12(11,2)8(4-6-11)15-10(7)14/h2*7-8H,3-6H2,1-2H3/t2*7-,8+,11-,12-/m11/s1
InChIKeyJTAPCOAPWKFVLT-DPVWJMJSSA-N
XLogP3.39
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,4S,7R,8R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-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 (1R,4S,7R,8R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione?
The IUPAC name of (1R,4S,7R,8R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione (CID 139190698) is (1R,4S,7R,8R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione.
What is the SMILES notation for (1R,4S,7R,8R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione?
The canonical SMILES for (1R,4S,7R,8R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione is C[C@@]12CC[C@H]3C(=O)O[C@@H](CC1)[C@]2(C)C3=O.C[C@@]12CC[C@H]3C(=O)O[C@@H](CC1)[C@]2(C)C3=O.
What is the InChIKey of (1R,4S,7R,8R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione?
The InChIKey is JTAPCOAPWKFVLT-DPVWJMJSSA-N. The full InChI is InChI=1S/2C12H16O3/c2*1-11-5-3-7-9(13)12(11,2)8(4-6-11)15-10(7)14/h2*7-8H,3-6H2,1-2H3/t2*7-,8+,11-,12-/m11/s1.
What are the key properties of (1R,4S,7R,8R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione?
(1R,4S,7R,8R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione has a molecular weight of 416.51 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7R,8R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione is sourced from PubChem (CID 139190698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).