(6R,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5-methyl-2,3,4,6,7,8-hexahydronaphthalen-1-one

C18H32O3Si — CID 15422327

IUPAC(6R,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5-methyl-2,3,4,6,7,8-hexahydronaphthalen-1-one
SMILESCC1=C2CCCC(=O)[C@]2(CO[Si](C)(C)C(C)(C)C)CC[C@H]1O
InChIInChI=1S/C18H32O3Si/c1-13-14-8-7-9-16(20)18(14,11-10-15(13)19)12-21-22(5,6)17(2,3)4/h15,19H,7-12H2,1-6H3/t15-,18+/m1/s1
InChIKeyZPJCLYURHYPURZ-QAPCUYQASA-N
MW324.54 g/mol
LogP4.22
Rot. Bonds3

About (6R,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5-methyl-2,3,4,6,7,8-hexahydronaphthalen-1-one

(6R,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5-methyl-2,3,4,6,7,8-hexahydronaphthalen-1-one (PubChem CID 15422327) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is (6R,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5-methyl-2,3,4,6,7,8-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(6R,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5-methyl-2,3,4,6,7,8-hexahydronaphthalen-1-one
PubChem CID15422327
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Name(6R,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5-methyl-2,3,4,6,7,8-hexahydronaphthalen-1-one
SMILESCC1=C2CCCC(=O)[C@]2(CO[Si](C)(C)C(C)(C)C)CC[C@H]1O
InChIInChI=1S/C18H32O3Si/c1-13-14-8-7-9-16(20)18(14,11-10-15(13)19)12-21-22(5,6)17(2,3)4/h15,19H,7-12H2,1-6H3/t15-,18+/m1/s1
InChIKeyZPJCLYURHYPURZ-QAPCUYQASA-N
XLogP4.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[Tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-4-hydroxybutan-2-one
CID 135020379
(6R)-9-hydroxy-4,8,11,11-tetramethyl-6-triethylsilyloxybicyclo[5.3.1]undec-7-en-3-one
CID 70954635
(1S,4R,6R,9R)-9-hydroxy-4,8,11,11-tetramethyl-6-triethylsilyloxybicyclo[5.3.1]undec-7-en-3-one
CID 71171402
(1S,4R,6R,9S)-9-hydroxy-4,8,11,11-tetramethyl-6-triethylsilyloxybicyclo[5.3.1]undec-7-en-3-one
CID 10872267
(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11209953
(1R,3R,4S,9R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one
CID 99771636
(1R,4S,9R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxytricyclo[7.4.1.01,6]tetradec-5-en-12-one
CID 99771657
(1R,4S,9R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxytricyclo[7.4.1.01,6]tetradec-5-en-12-one
CID 99771658
(1R,3R,4S,9R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one
CID 99958786
(1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methyloctan-3-one
CID 101269174
(1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methylheptan-3-one
CID 101269182
(3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one
CID 117069654

Frequently Asked Questions

What is the IUPAC name of (6R,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5-methyl-2,3,4,6,7,8-hexahydronaphthalen-1-one?
The IUPAC name of (6R,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5-methyl-2,3,4,6,7,8-hexahydronaphthalen-1-one (CID 15422327) is (6R,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5-methyl-2,3,4,6,7,8-hexahydronaphthalen-1-one.
What is the SMILES notation for (6R,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5-methyl-2,3,4,6,7,8-hexahydronaphthalen-1-one?
The canonical SMILES for (6R,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5-methyl-2,3,4,6,7,8-hexahydronaphthalen-1-one is CC1=C2CCCC(=O)[C@]2(CO[Si](C)(C)C(C)(C)C)CC[C@H]1O.
What is the InChIKey of (6R,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5-methyl-2,3,4,6,7,8-hexahydronaphthalen-1-one?
The InChIKey is ZPJCLYURHYPURZ-QAPCUYQASA-N. The full InChI is InChI=1S/C18H32O3Si/c1-13-14-8-7-9-16(20)18(14,11-10-15(13)19)12-21-22(5,6)17(2,3)4/h15,19H,7-12H2,1-6H3/t15-,18+/m1/s1.
What are the key properties of (6R,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5-methyl-2,3,4,6,7,8-hexahydronaphthalen-1-one?
(6R,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5-methyl-2,3,4,6,7,8-hexahydronaphthalen-1-one has a molecular weight of 324.54 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5-methyl-2,3,4,6,7,8-hexahydronaphthalen-1-one is sourced from PubChem (CID 15422327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).