(3aR,5aS,8bR)-3,3a,4,5,5a,6,7,8b-octahydro-2H-acenaphthylen-1-one

C12H16O — CID 131181867

IUPAC(3aR,5aS,8bR)-3,3a,4,5,5a,6,7,8b-octahydro-2H-acenaphthylen-1-one
SMILESO=C1C[C@H]2CCC[C@H]3CCC=C1[C@H]32
InChIInChI=1S/C12H16O/c13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h6,8-9,12H,1-5,7H2/t8-,9+,12+/m0/s1
InChIKeyHOIOVWGIHXVWEA-YGOYTEALSA-N
MW176.26 g/mol
LogP2.71
Rot. Bonds

About (3aR,5aS,8bR)-3,3a,4,5,5a,6,7,8b-octahydro-2H-acenaphthylen-1-one

(3aR,5aS,8bR)-3,3a,4,5,5a,6,7,8b-octahydro-2H-acenaphthylen-1-one (PubChem CID 131181867) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (3aR,5aS,8bR)-3,3a,4,5,5a,6,7,8b-octahydro-2H-acenaphthylen-1-one.

Molecular Properties

Compound Name(3aR,5aS,8bR)-3,3a,4,5,5a,6,7,8b-octahydro-2H-acenaphthylen-1-one
PubChem CID131181867
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(3aR,5aS,8bR)-3,3a,4,5,5a,6,7,8b-octahydro-2H-acenaphthylen-1-one
SMILESO=C1C[C@H]2CCC[C@H]3CCC=C1[C@H]32
InChIInChI=1S/C12H16O/c13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h6,8-9,12H,1-5,7H2/t8-,9+,12+/m0/s1
InChIKeyHOIOVWGIHXVWEA-YGOYTEALSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,8bR)-3,3a,4,5,5a,6,7,8b-octahydro-2H-acenaphthylen-1-one?
The IUPAC name of (3aR,5aS,8bR)-3,3a,4,5,5a,6,7,8b-octahydro-2H-acenaphthylen-1-one (CID 131181867) is (3aR,5aS,8bR)-3,3a,4,5,5a,6,7,8b-octahydro-2H-acenaphthylen-1-one.
What is the SMILES notation for (3aR,5aS,8bR)-3,3a,4,5,5a,6,7,8b-octahydro-2H-acenaphthylen-1-one?
The canonical SMILES for (3aR,5aS,8bR)-3,3a,4,5,5a,6,7,8b-octahydro-2H-acenaphthylen-1-one is O=C1C[C@H]2CCC[C@H]3CCC=C1[C@H]32.
What is the InChIKey of (3aR,5aS,8bR)-3,3a,4,5,5a,6,7,8b-octahydro-2H-acenaphthylen-1-one?
The InChIKey is HOIOVWGIHXVWEA-YGOYTEALSA-N. The full InChI is InChI=1S/C12H16O/c13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h6,8-9,12H,1-5,7H2/t8-,9+,12+/m0/s1.
What are the key properties of (3aR,5aS,8bR)-3,3a,4,5,5a,6,7,8b-octahydro-2H-acenaphthylen-1-one?
(3aR,5aS,8bR)-3,3a,4,5,5a,6,7,8b-octahydro-2H-acenaphthylen-1-one has a molecular weight of 176.26 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,8bR)-3,3a,4,5,5a,6,7,8b-octahydro-2H-acenaphthylen-1-one is sourced from PubChem (CID 131181867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).