(1S,7R,9S,10R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-12-oxatricyclo[7.2.1.02,7]dodec-2-en-4-one

C19H32O3Si — CID 53248020

IUPAC(1S,7R,9S,10R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-12-oxatricyclo[7.2.1.02,7]dodec-2-en-4-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1C[C@@H]2O[C@@]1(C)C[C@H]1CCC(=O)C=C12
InChIInChI=1S/C19H32O3Si/c1-18(2,3)23(5,6)21-12-14-9-17-16-10-15(20)8-7-13(16)11-19(14,4)22-17/h10,13-14,17H,7-9,11-12H2,1-6H3/t13-,14-,17+,19+/m1/s1
InChIKeyJVLLADIRZSCLRV-GNSPCKGOSA-N
MW336.55 g/mol
LogP4.48
Rot. Bonds3

About (1S,7R,9S,10R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-12-oxatricyclo[7.2.1.02,7]dodec-2-en-4-one

(1S,7R,9S,10R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-12-oxatricyclo[7.2.1.02,7]dodec-2-en-4-one (PubChem CID 53248020) has the molecular formula C19H32O3Si and a molecular weight of 336.55 g/mol. Its IUPAC name is (1S,7R,9S,10R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-12-oxatricyclo[7.2.1.02,7]dodec-2-en-4-one.

Molecular Properties

Compound Name(1S,7R,9S,10R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-12-oxatricyclo[7.2.1.02,7]dodec-2-en-4-one
PubChem CID53248020
Molecular FormulaC19H32O3Si
Molecular Weight336.55 g/mol
Exact Mass336.21
IUPAC Name(1S,7R,9S,10R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-12-oxatricyclo[7.2.1.02,7]dodec-2-en-4-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1C[C@@H]2O[C@@]1(C)C[C@H]1CCC(=O)C=C12
InChIInChI=1S/C19H32O3Si/c1-18(2,3)23(5,6)21-12-14-9-17-16-10-15(20)8-7-13(16)11-19(14,4)22-17/h10,13-14,17H,7-9,11-12H2,1-6H3/t13-,14-,17+,19+/m1/s1
InChIKeyJVLLADIRZSCLRV-GNSPCKGOSA-N
XLogP4.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.55
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,7R,9S,10R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-12-oxatricyclo[7.2.1.02,7]dodec-2-en-4-one with MolForge

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Related Compounds

1-[(1R,3S,4S,10S)-3-trimethylsilyloxy-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-yl]propan-2-one
CID 11243782
1-(3-Trimethylsilyloxy-11-oxatricyclo[7.2.1.04,10]dodec-9(12)-en-3-yl)propan-2-one
CID 72766484
(5aS,9aR,9bS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,4,5a,8,9,9b-hexahydrocyclopenta[c]chromen-2-one
CID 101790118
(5aS,9aS,9bR)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,4,5a,8,9,9b-hexahydrocyclopenta[c]chromen-2-one
CID 101790122
(5aS,9aS,9bS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,4,5a,8,9,9b-hexahydrocyclopenta[c]chromen-2-one
CID 101790124

Frequently Asked Questions

What is the IUPAC name of (1S,7R,9S,10R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-12-oxatricyclo[7.2.1.02,7]dodec-2-en-4-one?
The IUPAC name of (1S,7R,9S,10R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-12-oxatricyclo[7.2.1.02,7]dodec-2-en-4-one (CID 53248020) is (1S,7R,9S,10R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-12-oxatricyclo[7.2.1.02,7]dodec-2-en-4-one.
What is the SMILES notation for (1S,7R,9S,10R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-12-oxatricyclo[7.2.1.02,7]dodec-2-en-4-one?
The canonical SMILES for (1S,7R,9S,10R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-12-oxatricyclo[7.2.1.02,7]dodec-2-en-4-one is CC(C)(C)[Si](C)(C)OC[C@H]1C[C@@H]2O[C@@]1(C)C[C@H]1CCC(=O)C=C12.
What is the InChIKey of (1S,7R,9S,10R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-12-oxatricyclo[7.2.1.02,7]dodec-2-en-4-one?
The InChIKey is JVLLADIRZSCLRV-GNSPCKGOSA-N. The full InChI is InChI=1S/C19H32O3Si/c1-18(2,3)23(5,6)21-12-14-9-17-16-10-15(20)8-7-13(16)11-19(14,4)22-17/h10,13-14,17H,7-9,11-12H2,1-6H3/t13-,14-,17+,19+/m1/s1.
What are the key properties of (1S,7R,9S,10R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-12-oxatricyclo[7.2.1.02,7]dodec-2-en-4-one?
(1S,7R,9S,10R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-12-oxatricyclo[7.2.1.02,7]dodec-2-en-4-one has a molecular weight of 336.55 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,9S,10R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-12-oxatricyclo[7.2.1.02,7]dodec-2-en-4-one is sourced from PubChem (CID 53248020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).