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

C16H26O2 — CID 163048469

IUPAC(1R,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran
SMILESCO[C@]12CCC3=CCC[C@H](C)[C@@]3(C)[C@H]1[C@@H](C)CO2
InChIInChI=1S/C16H26O2/c1-11-10-18-16(17-4)9-8-13-7-5-6-12(2)15(13,3)14(11)16/h7,11-12,14H,5-6,8-10H2,1-4H3/t11-,12-,14+,15+,16-/m0/s1
InChIKeyWEZOXQAHAXDEAO-RWBGONCASA-N
MW250.38 g/mol
LogP3.77
Rot. Bonds1

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

(1R,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran (PubChem CID 163048469) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (1R,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran.

Molecular Properties

Compound Name(1R,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran
PubChem CID163048469
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(1R,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran
SMILESCO[C@]12CCC3=CCC[C@H](C)[C@@]3(C)[C@H]1[C@@H](C)CO2
InChIInChI=1S/C16H26O2/c1-11-10-18-16(17-4)9-8-13-7-5-6-12(2)15(13,3)14(11)16/h7,11-12,14H,5-6,8-10H2,1-4H3/t11-,12-,14+,15+,16-/m0/s1
InChIKeyWEZOXQAHAXDEAO-RWBGONCASA-N
XLogP3.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran?
The IUPAC name of (1R,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran (CID 163048469) is (1R,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran.
What is the SMILES notation for (1R,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran?
The canonical SMILES for (1R,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran is CO[C@]12CCC3=CCC[C@H](C)[C@@]3(C)[C@H]1[C@@H](C)CO2.
What is the InChIKey of (1R,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran?
The InChIKey is WEZOXQAHAXDEAO-RWBGONCASA-N. The full InChI is InChI=1S/C16H26O2/c1-11-10-18-16(17-4)9-8-13-7-5-6-12(2)15(13,3)14(11)16/h7,11-12,14H,5-6,8-10H2,1-4H3/t11-,12-,14+,15+,16-/m0/s1.
What are the key properties of (1R,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran?
(1R,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran has a molecular weight of 250.38 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran is sourced from PubChem (CID 163048469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).