(3S)-2,2,3-trimethyl-3-(4-methylphenyl)cyclopentan-1-one

PubChem CID: 11106791

Connections displayed (default: 10).

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Compound Synonyms	16196-32-0, (3S)-2,2,3-trimethyl-3-(4-methylphenyl)cyclopentan-1-one, [S,(+)]-2,2,3-Trimethyl-3alpha-(4-methylphenyl)cyclopentanone
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CCC(C2CCCCC2)C1
Np Classifier Class	Cuparane sesquiterpenoids
Deep Smiles	O=CCC[C@@]C5C)C))C)cccccc6))C
Heavy Atom Count	16.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	OC1CCC(C2CCCCC2)C1
Classyfire Subclass	Sesquiterpenoids
Isotope Atom Count	0.0
Molecular Complexity	284.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	1.0
Iupac Name	(3S)-2,2,3-trimethyl-3-(4-methylphenyl)cyclopentan-1-one
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	3.6
Gsk 4 400 Rule	True
Molecular Formula	C15H20O
Scaffold Graph Node Bond Level	O=C1CCC(c2ccccc2)C1
Prediction Swissadme	0.0
Inchi Key	CYQNNBVTDFXXHX-HNNXBMFYSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.5333333333333333
Rotatable Bond Count	1.0
Synonyms	alpha-cuparenone
Esol Class	Soluble
Functional Groups	CC(C)=O
Compound Name	(3S)-2,2,3-trimethyl-3-(4-methylphenyl)cyclopentan-1-one
Prediction Hob Swissadme	0.0
Exact Mass	216.151
Formal Charge	0.0
Monoisotopic Mass	216.151
Hydrogen Bond Acceptor Count	1.0
Molecular Weight	216.32
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	1.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-3.6796087999999996
Inchi	InChI=1S/C15H20O/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(15,2)3/h5-8H,9-10H2,1-4H3/t15-/m0/s1
Smiles	CC1=CC=C(C=C1)[C@@]2(CCC(=O)C2(C)C)C
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Sesquiterpenoids

1. Outgoing r'ship FOUND_IN to/from Alisma Orientalis (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Bunias Orientalis (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Canna Orientalis (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Celtis Orientalis (Plant) Rel Props:Reference:
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7. Outgoing r'ship FOUND_IN to/from Davallia Orientalis (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Digitalis Orientalis (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Elaeagnus Orientalis (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Erythrina Orientalis (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Hyacinthus Orientalis (Plant) Rel Props:Reference:
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13. Outgoing r'ship FOUND_IN to/from Matteuccia Orientalis (Plant) Rel Props:Reference:
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15. Outgoing r'ship FOUND_IN to/from Perriera Orientalis (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Persicaria Orientalis (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Platanus Orientalis (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
19. Outgoing r'ship FOUND_IN to/from Scutellaria Orientalis (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Sida Orientalis (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Siegesbeckia Orientalis (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Sigesbeckia Orientalis (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Stipa Orientalis (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Thuja Compacta (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Thuja Dolabrata (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Thuja Koraiensis (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Thuja Occidentalis (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Thuja Orientalis (Plant) Rel Props:Source_db:npass_chem_all
29. Outgoing r'ship FOUND_IN to/from Thuja Plicata (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Thuja Standishii (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Tragopogon Orientalis (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Trema Orientalis (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Typha Orientalis (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Uncaria Orientalis (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Vismia Orientalis (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Woodwardia Orientalis (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Wulfenia Orientalis (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Zosima Orientalis (Plant) Rel Props:Reference:

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(3S)-2,2,3-trimethyl-3-(4-methylphenyl)cyclopentan-1-one

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Phytochemical Properties

Associated Connections 38

Plant Connections 38