(3R,4aS,6aR,10aS,10bS)-3-ethyl-5,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromen-1-one

C17H26O2 — CID 163054375

IUPAC(3R,4aS,6aR,10aS,10bS)-3-ethyl-5,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromen-1-one
SMILESCC[C@@H]1C[C@H]2C(C)=C[C@H]3CCCC[C@@H]3[C@]2(C)C(=O)O1
InChIInChI=1S/C17H26O2/c1-4-13-10-15-11(2)9-12-7-5-6-8-14(12)17(15,3)16(18)19-13/h9,12-15H,4-8,10H2,1-3H3/t12-,13-,14+,15+,17+/m1/s1
InChIKeyDOVJKETUGTWKML-KDEOKCCVSA-N
MW262.39 g/mol
LogP4.10
Rot. Bonds1

About (3R,4aS,6aR,10aS,10bS)-3-ethyl-5,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromen-1-one

(3R,4aS,6aR,10aS,10bS)-3-ethyl-5,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromen-1-one (PubChem CID 163054375) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (3R,4aS,6aR,10aS,10bS)-3-ethyl-5,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromen-1-one.

Molecular Properties

Compound Name(3R,4aS,6aR,10aS,10bS)-3-ethyl-5,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromen-1-one
PubChem CID163054375
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(3R,4aS,6aR,10aS,10bS)-3-ethyl-5,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromen-1-one
SMILESCC[C@@H]1C[C@H]2C(C)=C[C@H]3CCCC[C@@H]3[C@]2(C)C(=O)O1
InChIInChI=1S/C17H26O2/c1-4-13-10-15-11(2)9-12-7-5-6-8-14(12)17(15,3)16(18)19-13/h9,12-15H,4-8,10H2,1-3H3/t12-,13-,14+,15+,17+/m1/s1
InChIKeyDOVJKETUGTWKML-KDEOKCCVSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,4aS,6aR,10aS,10bS)-3-ethyl-5,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,6aR,10aS,10bS)-3-ethyl-5,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromen-1-one?
The IUPAC name of (3R,4aS,6aR,10aS,10bS)-3-ethyl-5,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromen-1-one (CID 163054375) is (3R,4aS,6aR,10aS,10bS)-3-ethyl-5,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromen-1-one.
What is the SMILES notation for (3R,4aS,6aR,10aS,10bS)-3-ethyl-5,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromen-1-one?
The canonical SMILES for (3R,4aS,6aR,10aS,10bS)-3-ethyl-5,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromen-1-one is CC[C@@H]1C[C@H]2C(C)=C[C@H]3CCCC[C@@H]3[C@]2(C)C(=O)O1.
What is the InChIKey of (3R,4aS,6aR,10aS,10bS)-3-ethyl-5,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromen-1-one?
The InChIKey is DOVJKETUGTWKML-KDEOKCCVSA-N. The full InChI is InChI=1S/C17H26O2/c1-4-13-10-15-11(2)9-12-7-5-6-8-14(12)17(15,3)16(18)19-13/h9,12-15H,4-8,10H2,1-3H3/t12-,13-,14+,15+,17+/m1/s1.
What are the key properties of (3R,4aS,6aR,10aS,10bS)-3-ethyl-5,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromen-1-one?
(3R,4aS,6aR,10aS,10bS)-3-ethyl-5,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromen-1-one has a molecular weight of 262.39 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,6aR,10aS,10bS)-3-ethyl-5,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromen-1-one is sourced from PubChem (CID 163054375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).