(5S,6aR)-5-hydroxy-10-trimethylsilyl-6,6a,7,8-tetrahydro-5H-benzo[h]isoquinolin-9-one

C16H21NO2Si — CID 102165151

IUPAC(5S,6aR)-5-hydroxy-10-trimethylsilyl-6,6a,7,8-tetrahydro-5H-benzo[h]isoquinolin-9-one
SMILESC[Si](C)(C)C1=C2c3cnccc3[C@@H](O)C[C@H]2CCC1=O
InChIInChI=1S/C16H21NO2Si/c1-20(2,3)16-13(18)5-4-10-8-14(19)11-6-7-17-9-12(11)15(10)16/h6-7,9-10,14,19H,4-5,8H2,1-3H3/t10-,14+/m1/s1
InChIKeyVCJVLOBCMHTKDJ-YGRLFVJLSA-N
MW287.43 g/mol
LogP3.13
Rot. Bonds1

About (5S,6aR)-5-hydroxy-10-trimethylsilyl-6,6a,7,8-tetrahydro-5H-benzo[h]isoquinolin-9-one

(5S,6aR)-5-hydroxy-10-trimethylsilyl-6,6a,7,8-tetrahydro-5H-benzo[h]isoquinolin-9-one (PubChem CID 102165151) has the molecular formula C16H21NO2Si and a molecular weight of 287.43 g/mol. Its IUPAC name is (5S,6aR)-5-hydroxy-10-trimethylsilyl-6,6a,7,8-tetrahydro-5H-benzo[h]isoquinolin-9-one.

Molecular Properties

Compound Name(5S,6aR)-5-hydroxy-10-trimethylsilyl-6,6a,7,8-tetrahydro-5H-benzo[h]isoquinolin-9-one
PubChem CID102165151
Molecular FormulaC16H21NO2Si
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name(5S,6aR)-5-hydroxy-10-trimethylsilyl-6,6a,7,8-tetrahydro-5H-benzo[h]isoquinolin-9-one
SMILESC[Si](C)(C)C1=C2c3cnccc3[C@@H](O)C[C@H]2CCC1=O
InChIInChI=1S/C16H21NO2Si/c1-20(2,3)16-13(18)5-4-10-8-14(19)11-6-7-17-9-12(11)15(10)16/h6-7,9-10,14,19H,4-5,8H2,1-3H3/t10-,14+/m1/s1
InChIKeyVCJVLOBCMHTKDJ-YGRLFVJLSA-N
XLogP3.13
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6aR)-5-hydroxy-10-trimethylsilyl-6,6a,7,8-tetrahydro-5H-benzo[h]isoquinolin-9-one?
The IUPAC name of (5S,6aR)-5-hydroxy-10-trimethylsilyl-6,6a,7,8-tetrahydro-5H-benzo[h]isoquinolin-9-one (CID 102165151) is (5S,6aR)-5-hydroxy-10-trimethylsilyl-6,6a,7,8-tetrahydro-5H-benzo[h]isoquinolin-9-one.
What is the SMILES notation for (5S,6aR)-5-hydroxy-10-trimethylsilyl-6,6a,7,8-tetrahydro-5H-benzo[h]isoquinolin-9-one?
The canonical SMILES for (5S,6aR)-5-hydroxy-10-trimethylsilyl-6,6a,7,8-tetrahydro-5H-benzo[h]isoquinolin-9-one is C[Si](C)(C)C1=C2c3cnccc3[C@@H](O)C[C@H]2CCC1=O.
What is the InChIKey of (5S,6aR)-5-hydroxy-10-trimethylsilyl-6,6a,7,8-tetrahydro-5H-benzo[h]isoquinolin-9-one?
The InChIKey is VCJVLOBCMHTKDJ-YGRLFVJLSA-N. The full InChI is InChI=1S/C16H21NO2Si/c1-20(2,3)16-13(18)5-4-10-8-14(19)11-6-7-17-9-12(11)15(10)16/h6-7,9-10,14,19H,4-5,8H2,1-3H3/t10-,14+/m1/s1.
What are the key properties of (5S,6aR)-5-hydroxy-10-trimethylsilyl-6,6a,7,8-tetrahydro-5H-benzo[h]isoquinolin-9-one?
(5S,6aR)-5-hydroxy-10-trimethylsilyl-6,6a,7,8-tetrahydro-5H-benzo[h]isoquinolin-9-one has a molecular weight of 287.43 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6aR)-5-hydroxy-10-trimethylsilyl-6,6a,7,8-tetrahydro-5H-benzo[h]isoquinolin-9-one is sourced from PubChem (CID 102165151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).