(2aR,5aR,9aS)-5a-methyl-2,2a,4,5,6,7,8,9-octahydro-1H-cyclobuta[j]naphthalen-3-one

C13H20O — CID 14759938

IUPAC(2aR,5aR,9aS)-5a-methyl-2,2a,4,5,6,7,8,9-octahydro-1H-cyclobuta[j]naphthalen-3-one
SMILESC[C@]12CCCC[C@@]13CC[C@H]3C(=O)CC2
InChIInChI=1S/C13H20O/c1-12-6-2-3-7-13(12)9-4-10(13)11(14)5-8-12/h10H,2-9H2,1H3/t10-,12+,13-/m0/s1
InChIKeyKMYPITFAVGHJCD-UHTWSYAYSA-N
MW192.30 g/mol
LogP3.33
Rot. Bonds

About (2aR,5aR,9aS)-5a-methyl-2,2a,4,5,6,7,8,9-octahydro-1H-cyclobuta[j]naphthalen-3-one

(2aR,5aR,9aS)-5a-methyl-2,2a,4,5,6,7,8,9-octahydro-1H-cyclobuta[j]naphthalen-3-one (PubChem CID 14759938) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (2aR,5aR,9aS)-5a-methyl-2,2a,4,5,6,7,8,9-octahydro-1H-cyclobuta[j]naphthalen-3-one.

Molecular Properties

Compound Name(2aR,5aR,9aS)-5a-methyl-2,2a,4,5,6,7,8,9-octahydro-1H-cyclobuta[j]naphthalen-3-one
PubChem CID14759938
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(2aR,5aR,9aS)-5a-methyl-2,2a,4,5,6,7,8,9-octahydro-1H-cyclobuta[j]naphthalen-3-one
SMILESC[C@]12CCCC[C@@]13CC[C@H]3C(=O)CC2
InChIInChI=1S/C13H20O/c1-12-6-2-3-7-13(12)9-4-10(13)11(14)5-8-12/h10H,2-9H2,1H3/t10-,12+,13-/m0/s1
InChIKeyKMYPITFAVGHJCD-UHTWSYAYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,5S)-5,6,6-trimethylbicyclo[3.1.1]heptan-2-one
CID 130754418
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CID 130906162
7-methyltricyclo[5.4.0.01,10]undecane
CID 123887295
(1R,2S,6S,9S)-2,6-dimethyltricyclo[7.2.1.01,6]dodecan-8-one
CID 10536289
3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one
CID 130038182
[1-[(1S)-2-oxocyclohexyl]cyclohexyl]azanium
CID 6945981
(4aS,8aS)-1-chloro-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 130762291
(3aR,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59084008
6-ethylbicyclo[4.2.0]octan-2-one
CID 130036678
2,3,3-trimethylcyclopentan-1-one
CID 12842713
(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 143298667
1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 142927693

Frequently Asked Questions

What is the IUPAC name of (2aR,5aR,9aS)-5a-methyl-2,2a,4,5,6,7,8,9-octahydro-1H-cyclobuta[j]naphthalen-3-one?
The IUPAC name of (2aR,5aR,9aS)-5a-methyl-2,2a,4,5,6,7,8,9-octahydro-1H-cyclobuta[j]naphthalen-3-one (CID 14759938) is (2aR,5aR,9aS)-5a-methyl-2,2a,4,5,6,7,8,9-octahydro-1H-cyclobuta[j]naphthalen-3-one.
What is the SMILES notation for (2aR,5aR,9aS)-5a-methyl-2,2a,4,5,6,7,8,9-octahydro-1H-cyclobuta[j]naphthalen-3-one?
The canonical SMILES for (2aR,5aR,9aS)-5a-methyl-2,2a,4,5,6,7,8,9-octahydro-1H-cyclobuta[j]naphthalen-3-one is C[C@]12CCCC[C@@]13CC[C@H]3C(=O)CC2.
What is the InChIKey of (2aR,5aR,9aS)-5a-methyl-2,2a,4,5,6,7,8,9-octahydro-1H-cyclobuta[j]naphthalen-3-one?
The InChIKey is KMYPITFAVGHJCD-UHTWSYAYSA-N. The full InChI is InChI=1S/C13H20O/c1-12-6-2-3-7-13(12)9-4-10(13)11(14)5-8-12/h10H,2-9H2,1H3/t10-,12+,13-/m0/s1.
What are the key properties of (2aR,5aR,9aS)-5a-methyl-2,2a,4,5,6,7,8,9-octahydro-1H-cyclobuta[j]naphthalen-3-one?
(2aR,5aR,9aS)-5a-methyl-2,2a,4,5,6,7,8,9-octahydro-1H-cyclobuta[j]naphthalen-3-one has a molecular weight of 192.30 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2aR,5aR,9aS)-5a-methyl-2,2a,4,5,6,7,8,9-octahydro-1H-cyclobuta[j]naphthalen-3-one is sourced from PubChem (CID 14759938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).