methyl (4aS,5S,8aR)-5-[dimethyl(phenyl)silyl]-1-hydroxy-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalene-4a-carboxylate

C20H28O4Si — CID 101237474

IUPACmethyl (4aS,5S,8aR)-5-[dimethyl(phenyl)silyl]-1-hydroxy-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12CCCC(O)[C@@H]1CC(=O)C[C@@H]2[Si](C)(C)c1ccccc1
InChIInChI=1S/C20H28O4Si/c1-24-19(23)20-11-7-10-17(22)16(20)12-14(21)13-18(20)25(2,3)15-8-5-4-6-9-15/h4-6,8-9,16-18,22H,7,10-13H2,1-3H3/t16-,17?,18-,20+/m0/s1
InChIKeyJZLZMELLGDTVHY-FXCQJFQISA-N
MW360.53 g/mol
LogP2.66
Rot. Bonds3

About methyl (4aS,5S,8aR)-5-[dimethyl(phenyl)silyl]-1-hydroxy-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalene-4a-carboxylate

methyl (4aS,5S,8aR)-5-[dimethyl(phenyl)silyl]-1-hydroxy-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalene-4a-carboxylate (PubChem CID 101237474) has the molecular formula C20H28O4Si and a molecular weight of 360.53 g/mol. Its IUPAC name is methyl (4aS,5S,8aR)-5-[dimethyl(phenyl)silyl]-1-hydroxy-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,5S,8aR)-5-[dimethyl(phenyl)silyl]-1-hydroxy-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalene-4a-carboxylate
PubChem CID101237474
Molecular FormulaC20H28O4Si
Molecular Weight360.53 g/mol
Exact Mass360.18
IUPAC Namemethyl (4aS,5S,8aR)-5-[dimethyl(phenyl)silyl]-1-hydroxy-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12CCCC(O)[C@@H]1CC(=O)C[C@@H]2[Si](C)(C)c1ccccc1
InChIInChI=1S/C20H28O4Si/c1-24-19(23)20-11-7-10-17(22)16(20)12-14(21)13-18(20)25(2,3)15-8-5-4-6-9-15/h4-6,8-9,16-18,22H,7,10-13H2,1-3H3/t16-,17?,18-,20+/m0/s1
InChIKeyJZLZMELLGDTVHY-FXCQJFQISA-N
XLogP2.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4aS,5S,8aR)-5-[dimethyl(phenyl)silyl]-1-hydroxy-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalene-4a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,5S,8aR)-5-[dimethyl(phenyl)silyl]-1-hydroxy-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalene-4a-carboxylate?
The IUPAC name of methyl (4aS,5S,8aR)-5-[dimethyl(phenyl)silyl]-1-hydroxy-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalene-4a-carboxylate (CID 101237474) is methyl (4aS,5S,8aR)-5-[dimethyl(phenyl)silyl]-1-hydroxy-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,5S,8aR)-5-[dimethyl(phenyl)silyl]-1-hydroxy-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalene-4a-carboxylate?
The canonical SMILES for methyl (4aS,5S,8aR)-5-[dimethyl(phenyl)silyl]-1-hydroxy-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalene-4a-carboxylate is COC(=O)[C@]12CCCC(O)[C@@H]1CC(=O)C[C@@H]2[Si](C)(C)c1ccccc1.
What is the InChIKey of methyl (4aS,5S,8aR)-5-[dimethyl(phenyl)silyl]-1-hydroxy-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalene-4a-carboxylate?
The InChIKey is JZLZMELLGDTVHY-FXCQJFQISA-N. The full InChI is InChI=1S/C20H28O4Si/c1-24-19(23)20-11-7-10-17(22)16(20)12-14(21)13-18(20)25(2,3)15-8-5-4-6-9-15/h4-6,8-9,16-18,22H,7,10-13H2,1-3H3/t16-,17?,18-,20+/m0/s1.
What are the key properties of methyl (4aS,5S,8aR)-5-[dimethyl(phenyl)silyl]-1-hydroxy-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalene-4a-carboxylate?
methyl (4aS,5S,8aR)-5-[dimethyl(phenyl)silyl]-1-hydroxy-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalene-4a-carboxylate has a molecular weight of 360.53 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,5S,8aR)-5-[dimethyl(phenyl)silyl]-1-hydroxy-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalene-4a-carboxylate is sourced from PubChem (CID 101237474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).