(2aS,4aR,8aS)-2,2,4a-trimethyl-1,2a,3,4,6,7-hexahydrocyclobuta[i]indene-5,8-dione

C14H20O2 — CID 6558361

IUPAC(2aS,4aR,8aS)-2,2,4a-trimethyl-1,2a,3,4,6,7-hexahydrocyclobuta[i]indene-5,8-dione
SMILESCC1(C)C[C@@]23C(=O)CCC(=O)[C@]2(C)CC[C@@H]13
InChIInChI=1S/C14H20O2/c1-12(2)8-14-9(12)6-7-13(14,3)10(15)4-5-11(14)16/h9H,4-8H2,1-3H3/t9-,13-,14+/m0/s1
InChIKeyPLFWLYJWPAOEIB-QCZZGDTMSA-N
MW220.31 g/mol
LogP2.75
Rot. Bonds

About (2aS,4aR,8aS)-2,2,4a-trimethyl-1,2a,3,4,6,7-hexahydrocyclobuta[i]indene-5,8-dione

(2aS,4aR,8aS)-2,2,4a-trimethyl-1,2a,3,4,6,7-hexahydrocyclobuta[i]indene-5,8-dione (PubChem CID 6558361) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (2aS,4aR,8aS)-2,2,4a-trimethyl-1,2a,3,4,6,7-hexahydrocyclobuta[i]indene-5,8-dione.

Molecular Properties

Compound Name(2aS,4aR,8aS)-2,2,4a-trimethyl-1,2a,3,4,6,7-hexahydrocyclobuta[i]indene-5,8-dione
PubChem CID6558361
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(2aS,4aR,8aS)-2,2,4a-trimethyl-1,2a,3,4,6,7-hexahydrocyclobuta[i]indene-5,8-dione
SMILESCC1(C)C[C@@]23C(=O)CCC(=O)[C@]2(C)CC[C@@H]13
InChIInChI=1S/C14H20O2/c1-12(2)8-14-9(12)6-7-13(14,3)10(15)4-5-11(14)16/h9H,4-8H2,1-3H3/t9-,13-,14+/m0/s1
InChIKeyPLFWLYJWPAOEIB-QCZZGDTMSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2aS,4aR,8aS)-2,2,4a-trimethyl-1,2a,3,4,6,7-hexahydrocyclobuta[i]indene-5,8-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

(2aS,4aR,5R,8aR)-2,2,4a-trimethyl-8-methylidene-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-5-ol
CID 11085340
(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
CID 2802599
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
(1R,2S,6S,7R)-2,6,8,8-tetramethyltricyclo[5.2.2.01,6]undecan-3-one
CID 15973276
(1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 825790
(1S,6R)-1-methylbicyclo[4.2.0]octane-2,5-dione
CID 130906162
7,11-dimethylpentacyclo[8.8.0.01,3.03,7.011,16]octadec-14-en-6-one
CID 123724811
4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid
CID 66610288
(3aS,5R,7aS)-5-bromo-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 10377283
4-hydroxy-N-(2,2,6-trimethyl-7,9-dioxo-8-azatricyclo[4.3.0.01,3]nonan-8-yl)benzamide
CID 5052768
[(1S,4S,5R,6R,9R)-9-methyl-10-oxo-2-tetracyclo[7.3.0.01,5.04,6]dodec-2-enyl] acetate
CID 139043944
(1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23309185

Frequently Asked Questions

What is the IUPAC name of (2aS,4aR,8aS)-2,2,4a-trimethyl-1,2a,3,4,6,7-hexahydrocyclobuta[i]indene-5,8-dione?
The IUPAC name of (2aS,4aR,8aS)-2,2,4a-trimethyl-1,2a,3,4,6,7-hexahydrocyclobuta[i]indene-5,8-dione (CID 6558361) is (2aS,4aR,8aS)-2,2,4a-trimethyl-1,2a,3,4,6,7-hexahydrocyclobuta[i]indene-5,8-dione.
What is the SMILES notation for (2aS,4aR,8aS)-2,2,4a-trimethyl-1,2a,3,4,6,7-hexahydrocyclobuta[i]indene-5,8-dione?
The canonical SMILES for (2aS,4aR,8aS)-2,2,4a-trimethyl-1,2a,3,4,6,7-hexahydrocyclobuta[i]indene-5,8-dione is CC1(C)C[C@@]23C(=O)CCC(=O)[C@]2(C)CC[C@@H]13.
What is the InChIKey of (2aS,4aR,8aS)-2,2,4a-trimethyl-1,2a,3,4,6,7-hexahydrocyclobuta[i]indene-5,8-dione?
The InChIKey is PLFWLYJWPAOEIB-QCZZGDTMSA-N. The full InChI is InChI=1S/C14H20O2/c1-12(2)8-14-9(12)6-7-13(14,3)10(15)4-5-11(14)16/h9H,4-8H2,1-3H3/t9-,13-,14+/m0/s1.
What are the key properties of (2aS,4aR,8aS)-2,2,4a-trimethyl-1,2a,3,4,6,7-hexahydrocyclobuta[i]indene-5,8-dione?
(2aS,4aR,8aS)-2,2,4a-trimethyl-1,2a,3,4,6,7-hexahydrocyclobuta[i]indene-5,8-dione has a molecular weight of 220.31 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2aS,4aR,8aS)-2,2,4a-trimethyl-1,2a,3,4,6,7-hexahydrocyclobuta[i]indene-5,8-dione is sourced from PubChem (CID 6558361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).