(1R,2R,3aS,9S,9aS,9bR)-2,3a-dimethoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran

C17H28O3 — CID 162965216

IUPAC(1R,2R,3aS,9S,9aS,9bR)-2,3a-dimethoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran
SMILESCO[C@@H]1O[C@@]2(OC)CCC3=CCC[C@H](C)[C@@]3(C)[C@H]2[C@H]1C
InChIInChI=1S/C17H28O3/c1-11-7-6-8-13-9-10-17(19-5)14(16(11,13)3)12(2)15(18-4)20-17/h8,11-12,14-15H,6-7,9-10H2,1-5H3/t11-,12+,14+,15+,16+,17-/m0/s1
InChIKeyHMOJPBGSGQOUFN-RILBPXLRSA-N
MW280.41 g/mol
LogP3.74
Rot. Bonds2

About (1R,2R,3aS,9S,9aS,9bR)-2,3a-dimethoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran

(1R,2R,3aS,9S,9aS,9bR)-2,3a-dimethoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran (PubChem CID 162965216) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (1R,2R,3aS,9S,9aS,9bR)-2,3a-dimethoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran.

Molecular Properties

Compound Name(1R,2R,3aS,9S,9aS,9bR)-2,3a-dimethoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran
PubChem CID162965216
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(1R,2R,3aS,9S,9aS,9bR)-2,3a-dimethoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran
SMILESCO[C@@H]1O[C@@]2(OC)CCC3=CCC[C@H](C)[C@@]3(C)[C@H]2[C@H]1C
InChIInChI=1S/C17H28O3/c1-11-7-6-8-13-9-10-17(19-5)14(16(11,13)3)12(2)15(18-4)20-17/h8,11-12,14-15H,6-7,9-10H2,1-5H3/t11-,12+,14+,15+,16+,17-/m0/s1
InChIKeyHMOJPBGSGQOUFN-RILBPXLRSA-N
XLogP3.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3aS,9S,9aS,9bR)-2,3a-dimethoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aS,9S,9aS,9bR)-2,3a-dimethoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran?
The IUPAC name of (1R,2R,3aS,9S,9aS,9bR)-2,3a-dimethoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran (CID 162965216) is (1R,2R,3aS,9S,9aS,9bR)-2,3a-dimethoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran.
What is the SMILES notation for (1R,2R,3aS,9S,9aS,9bR)-2,3a-dimethoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran?
The canonical SMILES for (1R,2R,3aS,9S,9aS,9bR)-2,3a-dimethoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran is CO[C@@H]1O[C@@]2(OC)CCC3=CCC[C@H](C)[C@@]3(C)[C@H]2[C@H]1C.
What is the InChIKey of (1R,2R,3aS,9S,9aS,9bR)-2,3a-dimethoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran?
The InChIKey is HMOJPBGSGQOUFN-RILBPXLRSA-N. The full InChI is InChI=1S/C17H28O3/c1-11-7-6-8-13-9-10-17(19-5)14(16(11,13)3)12(2)15(18-4)20-17/h8,11-12,14-15H,6-7,9-10H2,1-5H3/t11-,12+,14+,15+,16+,17-/m0/s1.
What are the key properties of (1R,2R,3aS,9S,9aS,9bR)-2,3a-dimethoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran?
(1R,2R,3aS,9S,9aS,9bR)-2,3a-dimethoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran has a molecular weight of 280.41 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aS,9S,9aS,9bR)-2,3a-dimethoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran is sourced from PubChem (CID 162965216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).