(3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one

C18H33NO2Si — CID 10758289

IUPAC(3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one
SMILESCN1C(=O)[C@@]2(C)CCCC=C2C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H33NO2Si/c1-17(2,3)22(6,7)21-13-15-12-14-10-8-9-11-18(14,4)16(20)19(15)5/h10,15H,8-9,11-13H2,1-7H3/t15-,18-/m0/s1
InChIKeyOTHZVMGZRIEAOI-YJBOKZPZSA-N
MW323.55 g/mol
LogP4.36
Rot. Bonds3

About (3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one

(3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one (PubChem CID 10758289) has the molecular formula C18H33NO2Si and a molecular weight of 323.55 g/mol. Its IUPAC name is (3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one.

Molecular Properties

Compound Name(3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one
PubChem CID10758289
Molecular FormulaC18H33NO2Si
Molecular Weight323.55 g/mol
Exact Mass323.23
IUPAC Name(3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one
SMILESCN1C(=O)[C@@]2(C)CCCC=C2C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H33NO2Si/c1-17(2,3)22(6,7)21-13-15-12-14-10-8-9-11-18(14,4)16(20)19(15)5/h10,15H,8-9,11-13H2,1-7H3/t15-,18-/m0/s1
InChIKeyOTHZVMGZRIEAOI-YJBOKZPZSA-N
XLogP4.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.55
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one?
The IUPAC name of (3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one (CID 10758289) is (3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one.
What is the SMILES notation for (3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one?
The canonical SMILES for (3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one is CN1C(=O)[C@@]2(C)CCCC=C2C[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one?
The InChIKey is OTHZVMGZRIEAOI-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H33NO2Si/c1-17(2,3)22(6,7)21-13-15-12-14-10-8-9-11-18(14,4)16(20)19(15)5/h10,15H,8-9,11-13H2,1-7H3/t15-,18-/m0/s1.
What are the key properties of (3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one?
(3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one has a molecular weight of 323.55 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8a-dimethyl-4,6,7,8-tetrahydro-3H-isoquinolin-1-one is sourced from PubChem (CID 10758289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).