(1R,3aR,6aS,10aS)-1-ethyl-2,3,3a,6,6a,8,9,10-octahydro-1H-cyclopenta[e]naphthalen-7-one

C15H22O — CID 134952393

IUPAC(1R,3aR,6aS,10aS)-1-ethyl-2,3,3a,6,6a,8,9,10-octahydro-1H-cyclopenta[e]naphthalen-7-one
SMILESCC[C@@H]1CC[C@@H]2C=CC[C@@H]3C(=O)CCC[C@@]132
InChIInChI=1S/C15H22O/c1-2-11-8-9-12-5-3-6-13-14(16)7-4-10-15(11,12)13/h3,5,11-13H,2,4,6-10H2,1H3/t11-,12+,13-,15+/m1/s1
InChIKeyMXXHWWLXXORRID-COMQUAJESA-N
MW218.34 g/mol
LogP3.74
Rot. Bonds1

About (1R,3aR,6aS,10aS)-1-ethyl-2,3,3a,6,6a,8,9,10-octahydro-1H-cyclopenta[e]naphthalen-7-one

(1R,3aR,6aS,10aS)-1-ethyl-2,3,3a,6,6a,8,9,10-octahydro-1H-cyclopenta[e]naphthalen-7-one (PubChem CID 134952393) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1R,3aR,6aS,10aS)-1-ethyl-2,3,3a,6,6a,8,9,10-octahydro-1H-cyclopenta[e]naphthalen-7-one.

Molecular Properties

Compound Name(1R,3aR,6aS,10aS)-1-ethyl-2,3,3a,6,6a,8,9,10-octahydro-1H-cyclopenta[e]naphthalen-7-one
PubChem CID134952393
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1R,3aR,6aS,10aS)-1-ethyl-2,3,3a,6,6a,8,9,10-octahydro-1H-cyclopenta[e]naphthalen-7-one
SMILESCC[C@@H]1CC[C@@H]2C=CC[C@@H]3C(=O)CCC[C@@]132
InChIInChI=1S/C15H22O/c1-2-11-8-9-12-5-3-6-13-14(16)7-4-10-15(11,12)13/h3,5,11-13H,2,4,6-10H2,1H3/t11-,12+,13-,15+/m1/s1
InChIKeyMXXHWWLXXORRID-COMQUAJESA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aS,10aS)-1-ethyl-2,3,3a,6,6a,8,9,10-octahydro-1H-cyclopenta[e]naphthalen-7-one?
The IUPAC name of (1R,3aR,6aS,10aS)-1-ethyl-2,3,3a,6,6a,8,9,10-octahydro-1H-cyclopenta[e]naphthalen-7-one (CID 134952393) is (1R,3aR,6aS,10aS)-1-ethyl-2,3,3a,6,6a,8,9,10-octahydro-1H-cyclopenta[e]naphthalen-7-one.
What is the SMILES notation for (1R,3aR,6aS,10aS)-1-ethyl-2,3,3a,6,6a,8,9,10-octahydro-1H-cyclopenta[e]naphthalen-7-one?
The canonical SMILES for (1R,3aR,6aS,10aS)-1-ethyl-2,3,3a,6,6a,8,9,10-octahydro-1H-cyclopenta[e]naphthalen-7-one is CC[C@@H]1CC[C@@H]2C=CC[C@@H]3C(=O)CCC[C@@]132.
What is the InChIKey of (1R,3aR,6aS,10aS)-1-ethyl-2,3,3a,6,6a,8,9,10-octahydro-1H-cyclopenta[e]naphthalen-7-one?
The InChIKey is MXXHWWLXXORRID-COMQUAJESA-N. The full InChI is InChI=1S/C15H22O/c1-2-11-8-9-12-5-3-6-13-14(16)7-4-10-15(11,12)13/h3,5,11-13H,2,4,6-10H2,1H3/t11-,12+,13-,15+/m1/s1.
What are the key properties of (1R,3aR,6aS,10aS)-1-ethyl-2,3,3a,6,6a,8,9,10-octahydro-1H-cyclopenta[e]naphthalen-7-one?
(1R,3aR,6aS,10aS)-1-ethyl-2,3,3a,6,6a,8,9,10-octahydro-1H-cyclopenta[e]naphthalen-7-one has a molecular weight of 218.34 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aS,10aS)-1-ethyl-2,3,3a,6,6a,8,9,10-octahydro-1H-cyclopenta[e]naphthalen-7-one is sourced from PubChem (CID 134952393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).