1-[(1S,3aS,5aR,7S,9aS,9bR)-1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl]ethanone

C17H26O3 — CID 44627608

IUPAC1-[(1S,3aS,5aR,7S,9aS,9bR)-1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl]ethanone
SMILESCO[C@]1(C(C)=O)OC[C@H]2C=C[C@H]3C[C@@H](C)CC[C@@H]3[C@]21C
InChIInChI=1S/C17H26O3/c1-11-5-8-15-13(9-11)6-7-14-10-20-17(19-4,12(2)18)16(14,15)3/h6-7,11,13-15H,5,8-10H2,1-4H3/t11-,13-,14+,15-,16-,17+/m0/s1
InChIKeyWPHPTEHUVDWFIT-MNMQIZOCSA-N
MW278.39 g/mol
LogP3.19
Rot. Bonds2

About 1-[(1S,3aS,5aR,7S,9aS,9bR)-1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl]ethanone

1-[(1S,3aS,5aR,7S,9aS,9bR)-1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl]ethanone (PubChem CID 44627608) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 1-[(1S,3aS,5aR,7S,9aS,9bR)-1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,3aS,5aR,7S,9aS,9bR)-1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl]ethanone
PubChem CID44627608
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name1-[(1S,3aS,5aR,7S,9aS,9bR)-1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl]ethanone
SMILESCO[C@]1(C(C)=O)OC[C@H]2C=C[C@H]3C[C@@H](C)CC[C@@H]3[C@]21C
InChIInChI=1S/C17H26O3/c1-11-5-8-15-13(9-11)6-7-14-10-20-17(19-4,12(2)18)16(14,15)3/h6-7,11,13-15H,5,8-10H2,1-4H3/t11-,13-,14+,15-,16-,17+/m0/s1
InChIKeyWPHPTEHUVDWFIT-MNMQIZOCSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[(1S,3aS,5aR,7S,9aS,9bR)-1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl]ethanone?
The IUPAC name of 1-[(1S,3aS,5aR,7S,9aS,9bR)-1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl]ethanone (CID 44627608) is 1-[(1S,3aS,5aR,7S,9aS,9bR)-1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,3aS,5aR,7S,9aS,9bR)-1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl]ethanone?
The canonical SMILES for 1-[(1S,3aS,5aR,7S,9aS,9bR)-1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl]ethanone is CO[C@]1(C(C)=O)OC[C@H]2C=C[C@H]3C[C@@H](C)CC[C@@H]3[C@]21C.
What is the InChIKey of 1-[(1S,3aS,5aR,7S,9aS,9bR)-1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl]ethanone?
The InChIKey is WPHPTEHUVDWFIT-MNMQIZOCSA-N. The full InChI is InChI=1S/C17H26O3/c1-11-5-8-15-13(9-11)6-7-14-10-20-17(19-4,12(2)18)16(14,15)3/h6-7,11,13-15H,5,8-10H2,1-4H3/t11-,13-,14+,15-,16-,17+/m0/s1.
What are the key properties of 1-[(1S,3aS,5aR,7S,9aS,9bR)-1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl]ethanone?
1-[(1S,3aS,5aR,7S,9aS,9bR)-1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl]ethanone has a molecular weight of 278.39 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aS,5aR,7S,9aS,9bR)-1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl]ethanone is sourced from PubChem (CID 44627608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).