(5S,6R,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one

C21H36O5Si — CID 155930331

IUPAC(5S,6R,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one
SMILESCOC1(OC)C(=O)C23C=C[C@H]1C[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)CCC3O
InChIInChI=1S/C21H36O5Si/c1-19(2,3)27(6,7)26-13-14-8-9-17(22)20-11-10-15(12-16(14)20)21(24-4,25-5)18(20)23/h10-11,14-17,22H,8-9,12-13H2,1-7H3/t14-,15+,16-,17?,20?/m1/s1
InChIKeyZKFXPLNSGOCHRX-HNOGJWCXSA-N
MW396.60 g/mol
LogP3.53
Rot. Bonds5

About (5S,6R,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one

(5S,6R,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one (PubChem CID 155930331) has the molecular formula C21H36O5Si and a molecular weight of 396.60 g/mol. Its IUPAC name is (5S,6R,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one.

Molecular Properties

Compound Name(5S,6R,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one
PubChem CID155930331
Molecular FormulaC21H36O5Si
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Name(5S,6R,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one
SMILESCOC1(OC)C(=O)C23C=C[C@H]1C[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)CCC3O
InChIInChI=1S/C21H36O5Si/c1-19(2,3)27(6,7)26-13-14-8-9-17(22)20-11-10-15(12-16(14)20)21(24-4,25-5)18(20)23/h10-11,14-17,22H,8-9,12-13H2,1-7H3/t14-,15+,16-,17?,20?/m1/s1
InChIKeyZKFXPLNSGOCHRX-HNOGJWCXSA-N
XLogP3.53
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one?
The IUPAC name of (5S,6R,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one (CID 155930331) is (5S,6R,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one.
What is the SMILES notation for (5S,6R,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one?
The canonical SMILES for (5S,6R,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one is COC1(OC)C(=O)C23C=C[C@H]1C[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)CCC3O.
What is the InChIKey of (5S,6R,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one?
The InChIKey is ZKFXPLNSGOCHRX-HNOGJWCXSA-N. The full InChI is InChI=1S/C21H36O5Si/c1-19(2,3)27(6,7)26-13-14-8-9-17(22)20-11-10-15(12-16(14)20)21(24-4,25-5)18(20)23/h10-11,14-17,22H,8-9,12-13H2,1-7H3/t14-,15+,16-,17?,20?/m1/s1.
What are the key properties of (5S,6R,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one?
(5S,6R,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one has a molecular weight of 396.60 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one is sourced from PubChem (CID 155930331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).