(3aR,10aR)-8-methyl-3,3a,4,5,6,6a,9,10-octahydrofuro[3,2-d]isoquinolin-2-one

C12H17NO2 — CID 163950307

IUPAC(3aR,10aR)-8-methyl-3,3a,4,5,6,6a,9,10-octahydrofuro[3,2-d]isoquinolin-2-one
SMILESCC1=CC2CNC[C@H]3CC(=O)O[C@@]23CC1
InChIInChI=1S/C12H17NO2/c1-8-2-3-12-9(4-8)6-13-7-10(12)5-11(14)15-12/h4,9-10,13H,2-3,5-7H2,1H3/t9?,10-,12+/m1/s1
InChIKeyRYSVSCWDKPCPKI-YWTFCRFGSA-N
MW207.27 g/mol
LogP1.25
Rot. Bonds

About (3aR,10aR)-8-methyl-3,3a,4,5,6,6a,9,10-octahydrofuro[3,2-d]isoquinolin-2-one

(3aR,10aR)-8-methyl-3,3a,4,5,6,6a,9,10-octahydrofuro[3,2-d]isoquinolin-2-one (PubChem CID 163950307) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (3aR,10aR)-8-methyl-3,3a,4,5,6,6a,9,10-octahydrofuro[3,2-d]isoquinolin-2-one.

Molecular Properties

Compound Name(3aR,10aR)-8-methyl-3,3a,4,5,6,6a,9,10-octahydrofuro[3,2-d]isoquinolin-2-one
PubChem CID163950307
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(3aR,10aR)-8-methyl-3,3a,4,5,6,6a,9,10-octahydrofuro[3,2-d]isoquinolin-2-one
SMILESCC1=CC2CNC[C@H]3CC(=O)O[C@@]23CC1
InChIInChI=1S/C12H17NO2/c1-8-2-3-12-9(4-8)6-13-7-10(12)5-11(14)15-12/h4,9-10,13H,2-3,5-7H2,1H3/t9?,10-,12+/m1/s1
InChIKeyRYSVSCWDKPCPKI-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'}

Analyze (3aR,10aR)-8-methyl-3,3a,4,5,6,6a,9,10-octahydrofuro[3,2-d]isoquinolin-2-one with MolForge

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Related Compounds

(3aR,10aS)-8-methyl-3,3a,4,5,6,6a,7,10-octahydrofuro[3,2-d]isoquinolin-2-one
CID 163573195
(1S,4R)-spiro[bicyclo[2.2.1]hept-2-ene-7,5'-oxolane]-2'-one
CID 10773325
6-methyl-2-oxo-3,4,5,7a-tetrahydro-1-benzofuran-3a-carbonyl chloride
CID 71439675
4,4-dimethyl-1,2,3,3a,7,7a-hexahydropyrano[3,4-c]pyrrol-6-one
CID 130057017
6a-tert-butyl-3a,4-dihydro-3H-furo[2,3-b]furan-2,5-dione
CID 138967150
(5S,8S)-10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one
CID 122450983
10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one
CID 122443649
(1R,6S)-8-bromo-3,6-dimethylbicyclo[4.2.0]oct-2-en-7-one
CID 11990875
(3aS,8bR)-8b-methyl-3a,4-dihydro-3H-indeno[1,2-b]furan-2-one
CID 11240906
(4aS,8aR,9aS)-9a-hydroxy-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 163050743
(3aS,7aS)-6-methyl-3a-propyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
CID 169408909
(1R)-1,6,6-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
CID 71394104

Frequently Asked Questions

What is the IUPAC name of (3aR,10aR)-8-methyl-3,3a,4,5,6,6a,9,10-octahydrofuro[3,2-d]isoquinolin-2-one?
The IUPAC name of (3aR,10aR)-8-methyl-3,3a,4,5,6,6a,9,10-octahydrofuro[3,2-d]isoquinolin-2-one (CID 163950307) is (3aR,10aR)-8-methyl-3,3a,4,5,6,6a,9,10-octahydrofuro[3,2-d]isoquinolin-2-one.
What is the SMILES notation for (3aR,10aR)-8-methyl-3,3a,4,5,6,6a,9,10-octahydrofuro[3,2-d]isoquinolin-2-one?
The canonical SMILES for (3aR,10aR)-8-methyl-3,3a,4,5,6,6a,9,10-octahydrofuro[3,2-d]isoquinolin-2-one is CC1=CC2CNC[C@H]3CC(=O)O[C@@]23CC1.
What is the InChIKey of (3aR,10aR)-8-methyl-3,3a,4,5,6,6a,9,10-octahydrofuro[3,2-d]isoquinolin-2-one?
The InChIKey is RYSVSCWDKPCPKI-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/h4,9-10,13H,2-3,5-7H2,1H3/t9?,10-,12+/m1/s1.
What are the key properties of (3aR,10aR)-8-methyl-3,3a,4,5,6,6a,9,10-octahydrofuro[3,2-d]isoquinolin-2-one?
(3aR,10aR)-8-methyl-3,3a,4,5,6,6a,9,10-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,10aR)-8-methyl-3,3a,4,5,6,6a,9,10-octahydrofuro[3,2-d]isoquinolin-2-one is sourced from PubChem (CID 163950307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).