(3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

C12H20O — CID 22212489

IUPAC(3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILESC[C@H]1CC(=O)[C@]2(C)CCCC[C@H]2C1
InChIInChI=1S/C12H20O/c1-9-7-10-5-3-4-6-12(10,2)11(13)8-9/h9-10H,3-8H2,1-2H3/t9-,10+,12-/m1/s1
InChIKeyLARGNBGMOKQPKC-JFGNBEQYSA-N
MW180.29 g/mol
LogP3.18
Rot. Bonds

About (3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

(3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one (PubChem CID 22212489) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one.

Molecular Properties

Compound Name(3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
PubChem CID22212489
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILESC[C@H]1CC(=O)[C@]2(C)CCCC[C@H]2C1
InChIInChI=1S/C12H20O/c1-9-7-10-5-3-4-6-12(10,2)11(13)8-9/h9-10H,3-8H2,1-2H3/t9-,10+,12-/m1/s1
InChIKeyLARGNBGMOKQPKC-JFGNBEQYSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The IUPAC name of (3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one (CID 22212489) is (3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one.
What is the SMILES notation for (3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The canonical SMILES for (3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one is C[C@H]1CC(=O)[C@]2(C)CCCC[C@H]2C1.
What is the InChIKey of (3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The InChIKey is LARGNBGMOKQPKC-JFGNBEQYSA-N. The full InChI is InChI=1S/C12H20O/c1-9-7-10-5-3-4-6-12(10,2)11(13)8-9/h9-10H,3-8H2,1-2H3/t9-,10+,12-/m1/s1.
What are the key properties of (3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
(3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one is sourced from PubChem (CID 22212489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).