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

C11H18O — CID 131181852

IUPAC(4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
SMILESCC1C(=O)CC[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C11H18O/c1-8-10-5-3-2-4-9(10)6-7-11(8)12/h8-10H,2-7H2,1H3/t8?,9-,10-/m0/s1
InChIKeyOATKSURGQMWHRL-AGROOBSYSA-N
MW166.26 g/mol
LogP2.79
Rot. Bonds

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

(4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one (PubChem CID 131181852) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
PubChem CID131181852
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
SMILESCC1C(=O)CC[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C11H18O/c1-8-10-5-3-2-4-9(10)6-7-11(8)12/h8-10H,2-7H2,1H3/t8?,9-,10-/m0/s1
InChIKeyOATKSURGQMWHRL-AGROOBSYSA-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 (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The IUPAC name of (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one (CID 131181852) is (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one is CC1C(=O)CC[C@@H]2CCCC[C@@H]12.
What is the InChIKey of (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The InChIKey is OATKSURGQMWHRL-AGROOBSYSA-N. The full InChI is InChI=1S/C11H18O/c1-8-10-5-3-2-4-9(10)6-7-11(8)12/h8-10H,2-7H2,1H3/t8?,9-,10-/m0/s1.
What are the key properties of (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
(4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-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 (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one is sourced from PubChem (CID 131181852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).