(3R,3aR,9aR)-3,5,5-trimethyl-1,2,3,3a,6,7,9,9a-octahydrocyclopenta[8]annulene-4,8-dione

C14H22O2 — CID 11806278

IUPAC(3R,3aR,9aR)-3,5,5-trimethyl-1,2,3,3a,6,7,9,9a-octahydrocyclopenta[8]annulene-4,8-dione
SMILESC[C@@H]1CC[C@@H]2CC(=O)CCC(C)(C)C(=O)[C@@H]21
InChIInChI=1S/C14H22O2/c1-9-4-5-10-8-11(15)6-7-14(2,3)13(16)12(9)10/h9-10,12H,4-8H2,1-3H3/t9-,10-,12-/m1/s1
InChIKeyKMYPNRIMGLPEFP-CKYFFXLPSA-N
MW222.33 g/mol
LogP3.00
Rot. Bonds

About (3R,3aR,9aR)-3,5,5-trimethyl-1,2,3,3a,6,7,9,9a-octahydrocyclopenta[8]annulene-4,8-dione

(3R,3aR,9aR)-3,5,5-trimethyl-1,2,3,3a,6,7,9,9a-octahydrocyclopenta[8]annulene-4,8-dione (PubChem CID 11806278) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3R,3aR,9aR)-3,5,5-trimethyl-1,2,3,3a,6,7,9,9a-octahydrocyclopenta[8]annulene-4,8-dione.

Molecular Properties

Compound Name(3R,3aR,9aR)-3,5,5-trimethyl-1,2,3,3a,6,7,9,9a-octahydrocyclopenta[8]annulene-4,8-dione
PubChem CID11806278
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3R,3aR,9aR)-3,5,5-trimethyl-1,2,3,3a,6,7,9,9a-octahydrocyclopenta[8]annulene-4,8-dione
SMILESC[C@@H]1CC[C@@H]2CC(=O)CCC(C)(C)C(=O)[C@@H]21
InChIInChI=1S/C14H22O2/c1-9-4-5-10-8-11(15)6-7-14(2,3)13(16)12(9)10/h9-10,12H,4-8H2,1-3H3/t9-,10-,12-/m1/s1
InChIKeyKMYPNRIMGLPEFP-CKYFFXLPSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,3aR,9aR)-3,5,5-trimethyl-1,2,3,3a,6,7,9,9a-octahydrocyclopenta[8]annulene-4,8-dione with MolForge

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Related Compounds

(4aS,8aS)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 100995167
ethane;3-methylcyclopentan-1-one
CID 142926670
2-ethyl-4,4-dimethylcyclohexane-1,3-dione
CID 11126671
(3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one
CID 12658230
6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 67967191
formaldehyde;3-(4-methylcyclohexyl)cyclopentan-1-one
CID 142844571
bicyclo[3.2.0]heptan-3-one
CID 12550422
(5S,8R,9R,10S,13R,14S,17S)-13,17-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54770094
4,4,7,7-tetramethylcyclononan-1-one
CID 21241719
3-(113C)methylcyclohexan-1-one
CID 11708054
3,4-dimethylcyclohexan-1-one;ethane
CID 142187716
(4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione
CID 90388246

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,9aR)-3,5,5-trimethyl-1,2,3,3a,6,7,9,9a-octahydrocyclopenta[8]annulene-4,8-dione?
The IUPAC name of (3R,3aR,9aR)-3,5,5-trimethyl-1,2,3,3a,6,7,9,9a-octahydrocyclopenta[8]annulene-4,8-dione (CID 11806278) is (3R,3aR,9aR)-3,5,5-trimethyl-1,2,3,3a,6,7,9,9a-octahydrocyclopenta[8]annulene-4,8-dione.
What is the SMILES notation for (3R,3aR,9aR)-3,5,5-trimethyl-1,2,3,3a,6,7,9,9a-octahydrocyclopenta[8]annulene-4,8-dione?
The canonical SMILES for (3R,3aR,9aR)-3,5,5-trimethyl-1,2,3,3a,6,7,9,9a-octahydrocyclopenta[8]annulene-4,8-dione is C[C@@H]1CC[C@@H]2CC(=O)CCC(C)(C)C(=O)[C@@H]21.
What is the InChIKey of (3R,3aR,9aR)-3,5,5-trimethyl-1,2,3,3a,6,7,9,9a-octahydrocyclopenta[8]annulene-4,8-dione?
The InChIKey is KMYPNRIMGLPEFP-CKYFFXLPSA-N. The full InChI is InChI=1S/C14H22O2/c1-9-4-5-10-8-11(15)6-7-14(2,3)13(16)12(9)10/h9-10,12H,4-8H2,1-3H3/t9-,10-,12-/m1/s1.
What are the key properties of (3R,3aR,9aR)-3,5,5-trimethyl-1,2,3,3a,6,7,9,9a-octahydrocyclopenta[8]annulene-4,8-dione?
(3R,3aR,9aR)-3,5,5-trimethyl-1,2,3,3a,6,7,9,9a-octahydrocyclopenta[8]annulene-4,8-dione has a molecular weight of 222.33 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,9aR)-3,5,5-trimethyl-1,2,3,3a,6,7,9,9a-octahydrocyclopenta[8]annulene-4,8-dione is sourced from PubChem (CID 11806278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).