(3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one

C12H18O — CID 130765269

IUPAC(3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one
SMILESCC1=CC(=O)C(C)(C)[C@@H]2CCC[C@H]12
InChIInChI=1S/C12H18O/c1-8-7-11(13)12(2,3)10-6-4-5-9(8)10/h7,9-10H,4-6H2,1-3H3/t9-,10-/m1/s1
InChIKeySIJQKGPETDTTNK-NXEZZACHSA-N
MW178.28 g/mol
LogP2.96
Rot. Bonds

About (3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one

(3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one (PubChem CID 130765269) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one
PubChem CID130765269
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one
SMILESCC1=CC(=O)C(C)(C)[C@@H]2CCC[C@H]12
InChIInChI=1S/C12H18O/c1-8-7-11(13)12(2,3)10-6-4-5-9(8)10/h7,9-10H,4-6H2,1-3H3/t9-,10-/m1/s1
InChIKeySIJQKGPETDTTNK-NXEZZACHSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one 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

(1R,6S)-8,8-dimethylbicyclo[4.2.0]octan-7-one
CID 51357758
(3S,3aR,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
CID 124871844
4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 130036358
4-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one
CID 100958129
7,9,9-trimethyl-1,2,3,4,4a,9a-hexahydrofluorene
CID 58037136
(3aS,6aR)-3,5,5-trimethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 101187822
(3aR,7aR)-2,2,7-trimethyl-3,3a,4,7a-tetrahydro-1H-inden-5-one
CID 11401100
(1R,5S,8R,12S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7-dione
CID 10754531
7,7-diethylbicyclo[3.2.0]heptan-6-one
CID 81422269
3,3,4,4-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-one
CID 11790444
(3aR,7aR)-4,4-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one
CID 130815756
tricyclo[5.3.1.12,6]dodecane-11,12-dione
CID 605937

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one?
The IUPAC name of (3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one (CID 130765269) is (3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one?
The canonical SMILES for (3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one is CC1=CC(=O)C(C)(C)[C@@H]2CCC[C@H]12.
What is the InChIKey of (3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one?
The InChIKey is SIJQKGPETDTTNK-NXEZZACHSA-N. The full InChI is InChI=1S/C12H18O/c1-8-7-11(13)12(2,3)10-6-4-5-9(8)10/h7,9-10H,4-6H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of (3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one?
(3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one has a molecular weight of 178.28 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 130765269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).