(1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione

C9H12O2 — CID 98048147

IUPAC(1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC1(C)[C@@H]2CC[C@@H]1C(=O)C2=O
InChIInChI=1S/C9H12O2/c1-9(2)5-3-4-6(9)8(11)7(5)10/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1
InChIKeyKXJVWNBVRRZEHH-PHDIDXHHSA-N
MW152.19 g/mol
LogP1.19
Rot. Bonds

About (1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione

(1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 98048147) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name(1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID98048147
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC1(C)[C@@H]2CC[C@@H]1C(=O)C2=O
InChIInChI=1S/C9H12O2/c1-9(2)5-3-4-6(9)8(11)7(5)10/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1
InChIKeyKXJVWNBVRRZEHH-PHDIDXHHSA-N
XLogP1.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 130036358
ethyl 2-[(1S)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate
CID 69246872
6,6-dimethylbicyclo[3.1.1]heptane-2,4-dione
CID 58586460
3-hydroxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 130038022
6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328
tricyclo[4.1.0.01,3]heptane-4,5-dione
CID 85230200
4-(chloromethyl)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 57216423
(1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 58065052
(4R)-4,7,7-trimethylbicyclo[4.1.1]octan-3-one
CID 130612042
1,1,2,3,3-pentamethyl-3a,6,7,7a-tetrahydro-2H-indene-4,5-dione
CID 70926475
(5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 88978622
1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione
CID 13087895

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of (1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione (CID 98048147) is (1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for (1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for (1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione is CC1(C)[C@@H]2CC[C@@H]1C(=O)C2=O.
What is the InChIKey of (1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is KXJVWNBVRRZEHH-PHDIDXHHSA-N. The full InChI is InChI=1S/C9H12O2/c1-9(2)5-3-4-6(9)8(11)7(5)10/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1.
What are the key properties of (1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
(1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 152.19 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 98048147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).