(1R,2S,4R,9R)-11,11-dimethyl-3-oxatricyclo[7.3.0.02,4]dodecan-7-one

C13H20O2 — CID 102033631

IUPAC(1R,2S,4R,9R)-11,11-dimethyl-3-oxatricyclo[7.3.0.02,4]dodecan-7-one
SMILESCC1(C)C[C@@H]2CC(=O)CC[C@H]3O[C@H]3[C@@H]2C1
InChIInChI=1S/C13H20O2/c1-13(2)6-8-5-9(14)3-4-11-12(15-11)10(8)7-13/h8,10-12H,3-7H2,1-2H3/t8-,10+,11+,12-/m0/s1
InChIKeyROVJKMQMXDNUAV-GMNPVEAJSA-N
MW208.30 g/mol
LogP2.56
Rot. Bonds

About (1R,2S,4R,9R)-11,11-dimethyl-3-oxatricyclo[7.3.0.02,4]dodecan-7-one

(1R,2S,4R,9R)-11,11-dimethyl-3-oxatricyclo[7.3.0.02,4]dodecan-7-one (PubChem CID 102033631) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (1R,2S,4R,9R)-11,11-dimethyl-3-oxatricyclo[7.3.0.02,4]dodecan-7-one.

Molecular Properties

Compound Name(1R,2S,4R,9R)-11,11-dimethyl-3-oxatricyclo[7.3.0.02,4]dodecan-7-one
PubChem CID102033631
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(1R,2S,4R,9R)-11,11-dimethyl-3-oxatricyclo[7.3.0.02,4]dodecan-7-one
SMILESCC1(C)C[C@@H]2CC(=O)CC[C@H]3O[C@H]3[C@@H]2C1
InChIInChI=1S/C13H20O2/c1-13(2)6-8-5-9(14)3-4-11-12(15-11)10(8)7-13/h8,10-12H,3-7H2,1-2H3/t8-,10+,11+,12-/m0/s1
InChIKeyROVJKMQMXDNUAV-GMNPVEAJSA-N
XLogP2.56
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,4R,9R)-11,11-dimethyl-3-oxatricyclo[7.3.0.02,4]dodecan-7-one 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,2S,4R,9R)-11,11-dimethyl-3-oxatricyclo[7.3.0.02,4]dodecan-7-one?
The IUPAC name of (1R,2S,4R,9R)-11,11-dimethyl-3-oxatricyclo[7.3.0.02,4]dodecan-7-one (CID 102033631) is (1R,2S,4R,9R)-11,11-dimethyl-3-oxatricyclo[7.3.0.02,4]dodecan-7-one.
What is the SMILES notation for (1R,2S,4R,9R)-11,11-dimethyl-3-oxatricyclo[7.3.0.02,4]dodecan-7-one?
The canonical SMILES for (1R,2S,4R,9R)-11,11-dimethyl-3-oxatricyclo[7.3.0.02,4]dodecan-7-one is CC1(C)C[C@@H]2CC(=O)CC[C@H]3O[C@H]3[C@@H]2C1.
What is the InChIKey of (1R,2S,4R,9R)-11,11-dimethyl-3-oxatricyclo[7.3.0.02,4]dodecan-7-one?
The InChIKey is ROVJKMQMXDNUAV-GMNPVEAJSA-N. The full InChI is InChI=1S/C13H20O2/c1-13(2)6-8-5-9(14)3-4-11-12(15-11)10(8)7-13/h8,10-12H,3-7H2,1-2H3/t8-,10+,11+,12-/m0/s1.
What are the key properties of (1R,2S,4R,9R)-11,11-dimethyl-3-oxatricyclo[7.3.0.02,4]dodecan-7-one?
(1R,2S,4R,9R)-11,11-dimethyl-3-oxatricyclo[7.3.0.02,4]dodecan-7-one has a molecular weight of 208.30 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,9R)-11,11-dimethyl-3-oxatricyclo[7.3.0.02,4]dodecan-7-one is sourced from PubChem (CID 102033631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).