(3aR,9bS)-2-ethoxy-3a,4,5,9b-tetrahydrobenzo[g][1,3]benzoxazole

C13H15NO2 — CID 18661280

IUPAC(3aR,9bS)-2-ethoxy-3a,4,5,9b-tetrahydrobenzo[g][1,3]benzoxazole
SMILESCCOC1=N[C@@H]2CCc3ccccc3[C@@H]2O1
InChIInChI=1S/C13H15NO2/c1-2-15-13-14-11-8-7-9-5-3-4-6-10(9)12(11)16-13/h3-6,11-12H,2,7-8H2,1H3/t11-,12+/m1/s1
InChIKeyIKMHCQKPLZKSQK-NEPJUHHUSA-N
MW217.27 g/mol
LogP2.47
Rot. Bonds1

About (3aR,9bS)-2-ethoxy-3a,4,5,9b-tetrahydrobenzo[g][1,3]benzoxazole

(3aR,9bS)-2-ethoxy-3a,4,5,9b-tetrahydrobenzo[g][1,3]benzoxazole (PubChem CID 18661280) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (3aR,9bS)-2-ethoxy-3a,4,5,9b-tetrahydrobenzo[g][1,3]benzoxazole.

Molecular Properties

Compound Name(3aR,9bS)-2-ethoxy-3a,4,5,9b-tetrahydrobenzo[g][1,3]benzoxazole
PubChem CID18661280
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(3aR,9bS)-2-ethoxy-3a,4,5,9b-tetrahydrobenzo[g][1,3]benzoxazole
SMILESCCOC1=N[C@@H]2CCc3ccccc3[C@@H]2O1
InChIInChI=1S/C13H15NO2/c1-2-15-13-14-11-8-7-9-5-3-4-6-10(9)12(11)16-13/h3-6,11-12H,2,7-8H2,1H3/t11-,12+/m1/s1
InChIKeyIKMHCQKPLZKSQK-NEPJUHHUSA-N
XLogP2.47
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-2-ethoxy-3a,4,5,9b-tetrahydrobenzo[g][1,3]benzoxazole?
The IUPAC name of (3aR,9bS)-2-ethoxy-3a,4,5,9b-tetrahydrobenzo[g][1,3]benzoxazole (CID 18661280) is (3aR,9bS)-2-ethoxy-3a,4,5,9b-tetrahydrobenzo[g][1,3]benzoxazole.
What is the SMILES notation for (3aR,9bS)-2-ethoxy-3a,4,5,9b-tetrahydrobenzo[g][1,3]benzoxazole?
The canonical SMILES for (3aR,9bS)-2-ethoxy-3a,4,5,9b-tetrahydrobenzo[g][1,3]benzoxazole is CCOC1=N[C@@H]2CCc3ccccc3[C@@H]2O1.
What is the InChIKey of (3aR,9bS)-2-ethoxy-3a,4,5,9b-tetrahydrobenzo[g][1,3]benzoxazole?
The InChIKey is IKMHCQKPLZKSQK-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-15-13-14-11-8-7-9-5-3-4-6-10(9)12(11)16-13/h3-6,11-12H,2,7-8H2,1H3/t11-,12+/m1/s1.
What are the key properties of (3aR,9bS)-2-ethoxy-3a,4,5,9b-tetrahydrobenzo[g][1,3]benzoxazole?
(3aR,9bS)-2-ethoxy-3a,4,5,9b-tetrahydrobenzo[g][1,3]benzoxazole has a molecular weight of 217.27 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-2-ethoxy-3a,4,5,9b-tetrahydrobenzo[g][1,3]benzoxazole is sourced from PubChem (CID 18661280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).