(4aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C17H30O2Si — CID 10708962

IUPAC(4aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C17H30O2Si/c1-16(2,3)20(5,6)19-15-8-7-10-17(4)11-9-13(18)12-14(15)17/h12,15H,7-11H2,1-6H3/t15-,17+/m1/s1
InChIKeyJMXMGRFNFDYTBK-WBVHZDCISA-N
MW294.51 g/mol
LogP4.86
Rot. Bonds2

About (4aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 10708962) has the molecular formula C17H30O2Si and a molecular weight of 294.51 g/mol. Its IUPAC name is (4aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID10708962
Molecular FormulaC17H30O2Si
Molecular Weight294.51 g/mol
Exact Mass294.20
IUPAC Name(4aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C17H30O2Si/c1-16(2,3)20(5,6)19-15-8-7-10-17(4)11-9-13(18)12-14(15)17/h12,15H,7-11H2,1-6H3/t15-,17+/m1/s1
InChIKeyJMXMGRFNFDYTBK-WBVHZDCISA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 10708962) is (4aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@@]2(C)CCC(=O)C=C12.
What is the InChIKey of (4aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is JMXMGRFNFDYTBK-WBVHZDCISA-N. The full InChI is InChI=1S/C17H30O2Si/c1-16(2,3)20(5,6)19-15-8-7-10-17(4)11-9-13(18)12-14(15)17/h12,15H,7-11H2,1-6H3/t15-,17+/m1/s1.
What are the key properties of (4aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 294.51 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 10708962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).