(1R,3R,4R)-3-[(1R,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C20H28O3 — CID 100974750

IUPAC(1R,3R,4R)-3-[(1R,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@]1(C(=O)[C@H]1C(=O)[C@]3(C)CC[C@H]1C3(C)C)C(=O)C2
InChIInChI=1S/C20H28O3/c1-17(2)11-6-9-20(17,13(21)10-11)16(23)14-12-7-8-19(5,15(14)22)18(12,3)4/h11-12,14H,6-10H2,1-5H3/t11-,12-,14-,19+,20-/m1/s1
InChIKeyPKGKIPWGKPPGCY-YOZIIIBRSA-N
MW316.44 g/mol
LogP3.59
Rot. Bonds2

About (1R,3R,4R)-3-[(1R,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1R,3R,4R)-3-[(1R,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 100974750) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,3R,4R)-3-[(1R,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3R,4R)-3-[(1R,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID100974750
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,3R,4R)-3-[(1R,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@]1(C(=O)[C@H]1C(=O)[C@]3(C)CC[C@H]1C3(C)C)C(=O)C2
InChIInChI=1S/C20H28O3/c1-17(2)11-6-9-20(17,13(21)10-11)16(23)14-12-7-8-19(5,15(14)22)18(12,3)4/h11-12,14H,6-10H2,1-5H3/t11-,12-,14-,19+,20-/m1/s1
InChIKeyPKGKIPWGKPPGCY-YOZIIIBRSA-N
XLogP3.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3R,4R)-3-[(1R,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-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,3R,4R)-3-[(1R,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,3R,4R)-3-[(1R,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 100974750) is (1R,3R,4R)-3-[(1R,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,3R,4R)-3-[(1R,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,3R,4R)-3-[(1R,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@]1(C(=O)[C@H]1C(=O)[C@]3(C)CC[C@H]1C3(C)C)C(=O)C2.
What is the InChIKey of (1R,3R,4R)-3-[(1R,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is PKGKIPWGKPPGCY-YOZIIIBRSA-N. The full InChI is InChI=1S/C20H28O3/c1-17(2)11-6-9-20(17,13(21)10-11)16(23)14-12-7-8-19(5,15(14)22)18(12,3)4/h11-12,14H,6-10H2,1-5H3/t11-,12-,14-,19+,20-/m1/s1.
What are the key properties of (1R,3R,4R)-3-[(1R,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1R,3R,4R)-3-[(1R,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 316.44 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R)-3-[(1R,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 100974750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).