(1R,3S,5aS,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran

C17H28O3 — CID 10333888

IUPAC(1R,3S,5aS,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
SMILESCO[C@H]1O[C@@H](OC)[C@H]2C1=CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C17H28O3/c1-16(2)9-6-10-17(3)12(16)8-7-11-13(17)15(19-5)20-14(11)18-4/h7,12-15H,6,8-10H2,1-5H3/t12-,13+,14-,15+,17-/m0/s1
InChIKeyHYRVHIVQEKPZTE-SVZOTFJBSA-N
MW280.41 g/mol
LogP3.74
Rot. Bonds2

About (1R,3S,5aS,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran

(1R,3S,5aS,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran (PubChem CID 10333888) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (1R,3S,5aS,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran.

Molecular Properties

Compound Name(1R,3S,5aS,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
PubChem CID10333888
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(1R,3S,5aS,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
SMILESCO[C@H]1O[C@@H](OC)[C@H]2C1=CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C17H28O3/c1-16(2)9-6-10-17(3)12(16)8-7-11-13(17)15(19-5)20-14(11)18-4/h7,12-15H,6,8-10H2,1-5H3/t12-,13+,14-,15+,17-/m0/s1
InChIKeyHYRVHIVQEKPZTE-SVZOTFJBSA-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,3S,5aS,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5aS,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran?
The IUPAC name of (1R,3S,5aS,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran (CID 10333888) is (1R,3S,5aS,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran.
What is the SMILES notation for (1R,3S,5aS,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran?
The canonical SMILES for (1R,3S,5aS,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran is CO[C@H]1O[C@@H](OC)[C@H]2C1=CC[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (1R,3S,5aS,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran?
The InChIKey is HYRVHIVQEKPZTE-SVZOTFJBSA-N. The full InChI is InChI=1S/C17H28O3/c1-16(2)9-6-10-17(3)12(16)8-7-11-13(17)15(19-5)20-14(11)18-4/h7,12-15H,6,8-10H2,1-5H3/t12-,13+,14-,15+,17-/m0/s1.
What are the key properties of (1R,3S,5aS,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran?
(1R,3S,5aS,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]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,3S,5aS,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran is sourced from PubChem (CID 10333888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).