(3R,6R)-6-tert-butyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

C15H26O — CID 91495086

IUPAC(3R,6R)-6-tert-butyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
SMILESC[C@@H]1CC2C[C@H](C(C)(C)C)CCC2CC1=O
InChIInChI=1S/C15H26O/c1-10-7-12-8-13(15(2,3)4)6-5-11(12)9-14(10)16/h10-13H,5-9H2,1-4H3/t10-,11?,12?,13-/m1/s1
InChIKeyNBIVMINMBQZQAA-IKWCTNDRSA-N
MW222.37 g/mol
LogP4.06
Rot. Bonds

About (3R,6R)-6-tert-butyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

(3R,6R)-6-tert-butyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one (PubChem CID 91495086) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (3R,6R)-6-tert-butyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(3R,6R)-6-tert-butyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
PubChem CID91495086
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(3R,6R)-6-tert-butyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
SMILESC[C@@H]1CC2C[C@H](C(C)(C)C)CCC2CC1=O
InChIInChI=1S/C15H26O/c1-10-7-12-8-13(15(2,3)4)6-5-11(12)9-14(10)16/h10-13H,5-9H2,1-4H3/t10-,11?,12?,13-/m1/s1
InChIKeyNBIVMINMBQZQAA-IKWCTNDRSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3R,6R)-6-tert-butyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-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

(1S,4R,6R)-4-methylbicyclo[4.1.0]heptan-3-one;propane
CID 159416985
2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 59716049
(1S,2S,5R,7S,8R)-5-methyltricyclo[6.2.1.02,7]undecan-4-one
CID 11869761
5-tert-butyl-2-methylcycloheptan-1-one
CID 73120802
4-(4-tert-butylcyclohexyl)azetidin-2-one
CID 104576003
trans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one
CID 102330787
1,3-ditert-butylcyclopentane;ethane
CID 161179598
(1R,5S)-3-tert-butylbicyclo[3.1.0]hexane
CID 172509136
cis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one
CID 641779
cis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one
CID 11030299
(2R)-4-tert-butyl-2-fluorocyclohexan-1-one
CID 131115898
6-tert-butyl-3-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 66646134

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-tert-butyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The IUPAC name of (3R,6R)-6-tert-butyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one (CID 91495086) is (3R,6R)-6-tert-butyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one.
What is the SMILES notation for (3R,6R)-6-tert-butyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The canonical SMILES for (3R,6R)-6-tert-butyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one is C[C@@H]1CC2C[C@H](C(C)(C)C)CCC2CC1=O.
What is the InChIKey of (3R,6R)-6-tert-butyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The InChIKey is NBIVMINMBQZQAA-IKWCTNDRSA-N. The full InChI is InChI=1S/C15H26O/c1-10-7-12-8-13(15(2,3)4)6-5-11(12)9-14(10)16/h10-13H,5-9H2,1-4H3/t10-,11?,12?,13-/m1/s1.
What are the key properties of (3R,6R)-6-tert-butyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
(3R,6R)-6-tert-butyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one has a molecular weight of 222.37 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-tert-butyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one is sourced from PubChem (CID 91495086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).