(5S)-5-[(1R)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl]oxolan-2-one

C15H19NO2 — CID 59111424

IUPAC(5S)-5-[(1R)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl]oxolan-2-one
SMILESCc1cc2c(cc1C)[C@H]([C@@H]1CCC(=O)O1)NCC2
InChIInChI=1S/C15H19NO2/c1-9-7-11-5-6-16-15(12(11)8-10(9)2)13-3-4-14(17)18-13/h7-8,13,15-16H,3-6H2,1-2H3/t13-,15+/m0/s1
InChIKeyBSAGBLGJFLIHRS-DZGCQCFKSA-N
MW245.32 g/mol
LogP2.20
Rot. Bonds1

About (5S)-5-[(1R)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl]oxolan-2-one

(5S)-5-[(1R)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl]oxolan-2-one (PubChem CID 59111424) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (5S)-5-[(1R)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(1R)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl]oxolan-2-one
PubChem CID59111424
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(5S)-5-[(1R)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl]oxolan-2-one
SMILESCc1cc2c(cc1C)[C@H]([C@@H]1CCC(=O)O1)NCC2
InChIInChI=1S/C15H19NO2/c1-9-7-11-5-6-16-15(12(11)8-10(9)2)13-3-4-14(17)18-13/h7-8,13,15-16H,3-6H2,1-2H3/t13-,15+/m0/s1
InChIKeyBSAGBLGJFLIHRS-DZGCQCFKSA-N
XLogP2.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1R)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl]oxolan-2-one?
The IUPAC name of (5S)-5-[(1R)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl]oxolan-2-one (CID 59111424) is (5S)-5-[(1R)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[(1R)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl]oxolan-2-one?
The canonical SMILES for (5S)-5-[(1R)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl]oxolan-2-one is Cc1cc2c(cc1C)[C@H]([C@@H]1CCC(=O)O1)NCC2.
What is the InChIKey of (5S)-5-[(1R)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl]oxolan-2-one?
The InChIKey is BSAGBLGJFLIHRS-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H19NO2/c1-9-7-11-5-6-16-15(12(11)8-10(9)2)13-3-4-14(17)18-13/h7-8,13,15-16H,3-6H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (5S)-5-[(1R)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl]oxolan-2-one?
(5S)-5-[(1R)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl]oxolan-2-one has a molecular weight of 245.32 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl]oxolan-2-one is sourced from PubChem (CID 59111424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).