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

C12H20O — CID 67848050

IUPAC(2R,4aS)-2,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILESC[C@@H]1CC[C@@H]2CCCCC2(C)C1=O
InChIInChI=1S/C12H20O/c1-9-6-7-10-5-3-4-8-12(10,2)11(9)13/h9-10H,3-8H2,1-2H3/t9-,10+,12?/m1/s1
InChIKeyATHZBEVFBUKMSS-WFCWDVHWSA-N
MW180.29 g/mol
LogP3.18
Rot. Bonds

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

(2R,4aS)-2,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one (PubChem CID 67848050) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (2R,4aS)-2,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one.

Molecular Properties

Compound Name(2R,4aS)-2,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
PubChem CID67848050
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(2R,4aS)-2,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILESC[C@@H]1CC[C@@H]2CCCCC2(C)C1=O
InChIInChI=1S/C12H20O/c1-9-6-7-10-5-3-4-8-12(10,2)11(9)13/h9-10H,3-8H2,1-2H3/t9-,10+,12?/m1/s1
InChIKeyATHZBEVFBUKMSS-WFCWDVHWSA-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

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS)-2,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The IUPAC name of (2R,4aS)-2,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one (CID 67848050) is (2R,4aS)-2,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one.
What is the SMILES notation for (2R,4aS)-2,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The canonical SMILES for (2R,4aS)-2,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one is C[C@@H]1CC[C@@H]2CCCCC2(C)C1=O.
What is the InChIKey of (2R,4aS)-2,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The InChIKey is ATHZBEVFBUKMSS-WFCWDVHWSA-N. The full InChI is InChI=1S/C12H20O/c1-9-6-7-10-5-3-4-8-12(10,2)11(9)13/h9-10H,3-8H2,1-2H3/t9-,10+,12?/m1/s1.
What are the key properties of (2R,4aS)-2,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
(2R,4aS)-2,8a-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 (2R,4aS)-2,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one is sourced from PubChem (CID 67848050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).