(4aS,8S,8aR)-6-methyl-8-trimethylsilyloxy-8a-(2-trimethylsilyloxyethynyl)-2,3,4,4a,5,8-hexahydronaphthalen-1-one

C19H32O3Si2 — CID 134980542

IUPAC(4aS,8S,8aR)-6-methyl-8-trimethylsilyloxy-8a-(2-trimethylsilyloxyethynyl)-2,3,4,4a,5,8-hexahydronaphthalen-1-one
SMILESCC1=C[C@H](O[Si](C)(C)C)[C@@]2(C#CO[Si](C)(C)C)C(=O)CCC[C@H]2C1
InChIInChI=1S/C19H32O3Si2/c1-15-13-16-9-8-10-17(20)19(16,11-12-21-23(2,3)4)18(14-15)22-24(5,6)7/h14,16,18H,8-10,13H2,1-7H3/t16-,18-,19+/m0/s1
InChIKeyILLDIIXRLNUJEX-YTQUADARSA-N
MW364.63 g/mol
LogP4.72
Rot. Bonds3

About (4aS,8S,8aR)-6-methyl-8-trimethylsilyloxy-8a-(2-trimethylsilyloxyethynyl)-2,3,4,4a,5,8-hexahydronaphthalen-1-one

(4aS,8S,8aR)-6-methyl-8-trimethylsilyloxy-8a-(2-trimethylsilyloxyethynyl)-2,3,4,4a,5,8-hexahydronaphthalen-1-one (PubChem CID 134980542) has the molecular formula C19H32O3Si2 and a molecular weight of 364.63 g/mol. Its IUPAC name is (4aS,8S,8aR)-6-methyl-8-trimethylsilyloxy-8a-(2-trimethylsilyloxyethynyl)-2,3,4,4a,5,8-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(4aS,8S,8aR)-6-methyl-8-trimethylsilyloxy-8a-(2-trimethylsilyloxyethynyl)-2,3,4,4a,5,8-hexahydronaphthalen-1-one
PubChem CID134980542
Molecular FormulaC19H32O3Si2
Molecular Weight364.63 g/mol
Exact Mass364.19
IUPAC Name(4aS,8S,8aR)-6-methyl-8-trimethylsilyloxy-8a-(2-trimethylsilyloxyethynyl)-2,3,4,4a,5,8-hexahydronaphthalen-1-one
SMILESCC1=C[C@H](O[Si](C)(C)C)[C@@]2(C#CO[Si](C)(C)C)C(=O)CCC[C@H]2C1
InChIInChI=1S/C19H32O3Si2/c1-15-13-16-9-8-10-17(20)19(16,11-12-21-23(2,3)4)18(14-15)22-24(5,6)7/h14,16,18H,8-10,13H2,1-7H3/t16-,18-,19+/m0/s1
InChIKeyILLDIIXRLNUJEX-YTQUADARSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.63
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8S,8aR)-6-methyl-8-trimethylsilyloxy-8a-(2-trimethylsilyloxyethynyl)-2,3,4,4a,5,8-hexahydronaphthalen-1-one?
The IUPAC name of (4aS,8S,8aR)-6-methyl-8-trimethylsilyloxy-8a-(2-trimethylsilyloxyethynyl)-2,3,4,4a,5,8-hexahydronaphthalen-1-one (CID 134980542) is (4aS,8S,8aR)-6-methyl-8-trimethylsilyloxy-8a-(2-trimethylsilyloxyethynyl)-2,3,4,4a,5,8-hexahydronaphthalen-1-one.
What is the SMILES notation for (4aS,8S,8aR)-6-methyl-8-trimethylsilyloxy-8a-(2-trimethylsilyloxyethynyl)-2,3,4,4a,5,8-hexahydronaphthalen-1-one?
The canonical SMILES for (4aS,8S,8aR)-6-methyl-8-trimethylsilyloxy-8a-(2-trimethylsilyloxyethynyl)-2,3,4,4a,5,8-hexahydronaphthalen-1-one is CC1=C[C@H](O[Si](C)(C)C)[C@@]2(C#CO[Si](C)(C)C)C(=O)CCC[C@H]2C1.
What is the InChIKey of (4aS,8S,8aR)-6-methyl-8-trimethylsilyloxy-8a-(2-trimethylsilyloxyethynyl)-2,3,4,4a,5,8-hexahydronaphthalen-1-one?
The InChIKey is ILLDIIXRLNUJEX-YTQUADARSA-N. The full InChI is InChI=1S/C19H32O3Si2/c1-15-13-16-9-8-10-17(20)19(16,11-12-21-23(2,3)4)18(14-15)22-24(5,6)7/h14,16,18H,8-10,13H2,1-7H3/t16-,18-,19+/m0/s1.
What are the key properties of (4aS,8S,8aR)-6-methyl-8-trimethylsilyloxy-8a-(2-trimethylsilyloxyethynyl)-2,3,4,4a,5,8-hexahydronaphthalen-1-one?
(4aS,8S,8aR)-6-methyl-8-trimethylsilyloxy-8a-(2-trimethylsilyloxyethynyl)-2,3,4,4a,5,8-hexahydronaphthalen-1-one has a molecular weight of 364.63 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8S,8aR)-6-methyl-8-trimethylsilyloxy-8a-(2-trimethylsilyloxyethynyl)-2,3,4,4a,5,8-hexahydronaphthalen-1-one is sourced from PubChem (CID 134980542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).