(1S,3R,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-one

C21H36O2Si — CID 15923723

IUPAC(1S,3R,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-one
SMILESC[C@@H]1C[C@@]23CCCC[C@@H](CCC=C2C1=O)[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O2Si/c1-15-14-21-13-8-7-10-16(11-9-12-17(21)18(15)22)19(21)23-24(5,6)20(2,3)4/h12,15-16,19H,7-11,13-14H2,1-6H3/t15-,16+,19+,21+/m1/s1
InChIKeyKMTSFJSYLUMSRU-DFPKUZHUSA-N
MW348.60 g/mol
LogP5.88
Rot. Bonds2

About (1S,3R,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-one

(1S,3R,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-one (PubChem CID 15923723) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (1S,3R,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-one.

Molecular Properties

Compound Name(1S,3R,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-one
PubChem CID15923723
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(1S,3R,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-one
SMILESC[C@@H]1C[C@@]23CCCC[C@@H](CCC=C2C1=O)[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O2Si/c1-15-14-21-13-8-7-10-16(11-9-12-17(21)18(15)22)19(21)23-24(5,6)20(2,3)4/h12,15-16,19H,7-11,13-14H2,1-6H3/t15-,16+,19+,21+/m1/s1
InChIKeyKMTSFJSYLUMSRU-DFPKUZHUSA-N
XLogP5.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 55.88
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 (1S,3R,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-one?
The IUPAC name of (1S,3R,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-one (CID 15923723) is (1S,3R,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-one.
What is the SMILES notation for (1S,3R,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-one?
The canonical SMILES for (1S,3R,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-one is C[C@@H]1C[C@@]23CCCC[C@@H](CCC=C2C1=O)[C@@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,3R,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-one?
The InChIKey is KMTSFJSYLUMSRU-DFPKUZHUSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-15-14-21-13-8-7-10-16(11-9-12-17(21)18(15)22)19(21)23-24(5,6)20(2,3)4/h12,15-16,19H,7-11,13-14H2,1-6H3/t15-,16+,19+,21+/m1/s1.
What are the key properties of (1S,3R,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-one?
(1S,3R,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-one has a molecular weight of 348.60 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-one is sourced from PubChem (CID 15923723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).