(3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one

C12H17NO2 — CID 163573195

IUPAC(3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one
SMILESCC1=CC[C@@]23OC(=O)C[C@@H]2CNCC3C1
InChIInChI=1S/C12H17NO2/c1-8-2-3-12-9(4-8)6-13-7-10(12)5-11(14)15-12/h2,9-10,13H,3-7H2,1H3/t9?,10-,12+/m1/s1
InChIKeyGBDZPPLYRBEEBM-YWTFCRFGSA-N
MW207.27 g/mol
LogP1.25
Rot. Bonds

About (3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one

(3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one (PubChem CID 163573195) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one.

Molecular Properties

Compound Name(3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one
PubChem CID163573195
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one
SMILESCC1=CC[C@@]23OC(=O)C[C@@H]2CNCC3C1
InChIInChI=1S/C12H17NO2/c1-8-2-3-12-9(4-8)6-13-7-10(12)5-11(14)15-12/h2,9-10,13H,3-7H2,1H3/t9?,10-,12+/m1/s1
InChIKeyGBDZPPLYRBEEBM-YWTFCRFGSA-N
XLogP1.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.25
H-Bond Donors ≤ 51
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 (3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one?
The IUPAC name of (3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one (CID 163573195) is (3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one.
What is the SMILES notation for (3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one?
The canonical SMILES for (3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one is CC1=CC[C@@]23OC(=O)C[C@@H]2CNCC3C1.
What is the InChIKey of (3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one?
The InChIKey is GBDZPPLYRBEEBM-YWTFCRFGSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-2-3-12-9(4-8)6-13-7-10(12)5-11(14)15-12/h2,9-10,13H,3-7H2,1H3/t9?,10-,12+/m1/s1.
What are the key properties of (3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one?
(3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one has a molecular weight of 207.27 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one is sourced from PubChem (CID 163573195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).