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

C11H18O — CID 14970656

IUPAC(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESC[C@@H]1CCC[C@@H]2CCCC(=O)[C@H]21
InChIInChI=1S/C11H18O/c1-8-4-2-5-9-6-3-7-10(12)11(8)9/h8-9,11H,2-7H2,1H3/t8-,9-,11+/m1/s1
InChIKeyADCLXQLITSCSRK-KKZNHRDASA-N
MW166.26 g/mol
LogP2.79
Rot. Bonds

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

(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (PubChem CID 14970656) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
PubChem CID14970656
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESC[C@@H]1CCC[C@@H]2CCCC(=O)[C@H]21
InChIInChI=1S/C11H18O/c1-8-4-2-5-9-6-3-7-10(12)11(8)9/h8-9,11H,2-7H2,1H3/t8-,9-,11+/m1/s1
InChIKeyADCLXQLITSCSRK-KKZNHRDASA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The IUPAC name of (4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (CID 14970656) is (4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The canonical SMILES for (4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is C[C@@H]1CCC[C@@H]2CCCC(=O)[C@H]21.
What is the InChIKey of (4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The InChIKey is ADCLXQLITSCSRK-KKZNHRDASA-N. The full InChI is InChI=1S/C11H18O/c1-8-4-2-5-9-6-3-7-10(12)11(8)9/h8-9,11H,2-7H2,1H3/t8-,9-,11+/m1/s1.
What are the key properties of (4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one has a molecular weight of 166.26 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is sourced from PubChem (CID 14970656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).