(1S,2R,4S,5S,7S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyltricyclo[5.4.0.02,9]undecan-11-one

C18H32O2Si — CID 101144373

IUPAC(1S,2R,4S,5S,7S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyltricyclo[5.4.0.02,9]undecan-11-one
SMILESC[C@H]1C[C@@H]2[C@@H]3CC(=O)[C@H]2[C@@H](C3)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O2Si/c1-11-7-14-12-8-13(17(14)15(19)9-12)10-16(11)20-21(5,6)18(2,3)4/h11-14,16-17H,7-10H2,1-6H3/t11-,12-,13-,14+,16-,17-/m0/s1
InChIKeyZSQJSTNKHHZNPG-NSIDCIDZSA-N
MW308.54 g/mol
LogP4.65
Rot. Bonds2

About (1S,2R,4S,5S,7S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyltricyclo[5.4.0.02,9]undecan-11-one

(1S,2R,4S,5S,7S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyltricyclo[5.4.0.02,9]undecan-11-one (PubChem CID 101144373) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is (1S,2R,4S,5S,7S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyltricyclo[5.4.0.02,9]undecan-11-one.

Molecular Properties

Compound Name(1S,2R,4S,5S,7S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyltricyclo[5.4.0.02,9]undecan-11-one
PubChem CID101144373
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name(1S,2R,4S,5S,7S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyltricyclo[5.4.0.02,9]undecan-11-one
SMILESC[C@H]1C[C@@H]2[C@@H]3CC(=O)[C@H]2[C@@H](C3)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O2Si/c1-11-7-14-12-8-13(17(14)15(19)9-12)10-16(11)20-21(5,6)18(2,3)4/h11-14,16-17H,7-10H2,1-6H3/t11-,12-,13-,14+,16-,17-/m0/s1
InChIKeyZSQJSTNKHHZNPG-NSIDCIDZSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.54
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 45276312
(1S,4R,5R,8R,10R)-5-[tert-butyl(dimethyl)silyl]oxytricyclo[6.2.1.04,10]undecan-11-one
CID 53348305
(3aS,4S,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trimethylsilyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 134879499
(1R,4R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]bicyclo[2.2.1]heptan-2-one
CID 10037970
1-[(1R,2S,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-bicyclo[2.2.1]heptanyl]ethanone
CID 18606836
1-[(1R,2R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-bicyclo[2.2.1]heptanyl]ethanone
CID 18606837
(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57227006
(4R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]bicyclo[2.2.1]heptan-2-one
CID 67899140
(1S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]bicyclo[2.2.1]heptan-2-one
CID 139810107
(3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 157153534
(1S,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylbicyclo[2.2.1]heptan-2-one
CID 9993191
(1S,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylbicyclo[2.2.1]heptan-2-one
CID 9993944

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S,7S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyltricyclo[5.4.0.02,9]undecan-11-one?
The IUPAC name of (1S,2R,4S,5S,7S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyltricyclo[5.4.0.02,9]undecan-11-one (CID 101144373) is (1S,2R,4S,5S,7S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyltricyclo[5.4.0.02,9]undecan-11-one.
What is the SMILES notation for (1S,2R,4S,5S,7S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyltricyclo[5.4.0.02,9]undecan-11-one?
The canonical SMILES for (1S,2R,4S,5S,7S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyltricyclo[5.4.0.02,9]undecan-11-one is C[C@H]1C[C@@H]2[C@@H]3CC(=O)[C@H]2[C@@H](C3)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,2R,4S,5S,7S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyltricyclo[5.4.0.02,9]undecan-11-one?
The InChIKey is ZSQJSTNKHHZNPG-NSIDCIDZSA-N. The full InChI is InChI=1S/C18H32O2Si/c1-11-7-14-12-8-13(17(14)15(19)9-12)10-16(11)20-21(5,6)18(2,3)4/h11-14,16-17H,7-10H2,1-6H3/t11-,12-,13-,14+,16-,17-/m0/s1.
What are the key properties of (1S,2R,4S,5S,7S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyltricyclo[5.4.0.02,9]undecan-11-one?
(1S,2R,4S,5S,7S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyltricyclo[5.4.0.02,9]undecan-11-one has a molecular weight of 308.54 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S,7S,9S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyltricyclo[5.4.0.02,9]undecan-11-one is sourced from PubChem (CID 101144373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).