(1R,2S,6R,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,12-trioxatricyclo[7.2.1.02,6]dodec-10-en-1-ol

C17H30O5Si — CID 139262758

IUPAC(1R,2S,6R,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,12-trioxatricyclo[7.2.1.02,6]dodec-10-en-1-ol
SMILESCC1(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3C=C[C@@](O)(O3)[C@H]2O1
InChIInChI=1S/C17H30O5Si/c1-15(2,3)23(6,7)22-12-10-11-8-9-17(18,19-11)14-13(12)20-16(4,5)21-14/h8-9,11-14,18H,10H2,1-7H3/t11-,12-,13-,14-,17+/m0/s1
InChIKeyPMWAXACEWNLFRB-GGOFEBJYSA-N
MW342.51 g/mol
LogP2.94
Rot. Bonds2

About (1R,2S,6R,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,12-trioxatricyclo[7.2.1.02,6]dodec-10-en-1-ol

(1R,2S,6R,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,12-trioxatricyclo[7.2.1.02,6]dodec-10-en-1-ol (PubChem CID 139262758) has the molecular formula C17H30O5Si and a molecular weight of 342.51 g/mol. Its IUPAC name is (1R,2S,6R,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,12-trioxatricyclo[7.2.1.02,6]dodec-10-en-1-ol.

Molecular Properties

Compound Name(1R,2S,6R,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,12-trioxatricyclo[7.2.1.02,6]dodec-10-en-1-ol
PubChem CID139262758
Molecular FormulaC17H30O5Si
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Name(1R,2S,6R,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,12-trioxatricyclo[7.2.1.02,6]dodec-10-en-1-ol
SMILESCC1(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3C=C[C@@](O)(O3)[C@H]2O1
InChIInChI=1S/C17H30O5Si/c1-15(2,3)23(6,7)22-12-10-11-8-9-17(18,19-11)14-13(12)20-16(4,5)21-14/h8-9,11-14,18H,10H2,1-7H3/t11-,12-,13-,14-,17+/m0/s1
InChIKeyPMWAXACEWNLFRB-GGOFEBJYSA-N
XLogP2.94
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,12-trioxatricyclo[7.2.1.02,6]dodec-10-en-1-ol?
The IUPAC name of (1R,2S,6R,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,12-trioxatricyclo[7.2.1.02,6]dodec-10-en-1-ol (CID 139262758) is (1R,2S,6R,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,12-trioxatricyclo[7.2.1.02,6]dodec-10-en-1-ol.
What is the SMILES notation for (1R,2S,6R,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,12-trioxatricyclo[7.2.1.02,6]dodec-10-en-1-ol?
The canonical SMILES for (1R,2S,6R,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,12-trioxatricyclo[7.2.1.02,6]dodec-10-en-1-ol is CC1(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3C=C[C@@](O)(O3)[C@H]2O1.
What is the InChIKey of (1R,2S,6R,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,12-trioxatricyclo[7.2.1.02,6]dodec-10-en-1-ol?
The InChIKey is PMWAXACEWNLFRB-GGOFEBJYSA-N. The full InChI is InChI=1S/C17H30O5Si/c1-15(2,3)23(6,7)22-12-10-11-8-9-17(18,19-11)14-13(12)20-16(4,5)21-14/h8-9,11-14,18H,10H2,1-7H3/t11-,12-,13-,14-,17+/m0/s1.
What are the key properties of (1R,2S,6R,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,12-trioxatricyclo[7.2.1.02,6]dodec-10-en-1-ol?
(1R,2S,6R,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,12-trioxatricyclo[7.2.1.02,6]dodec-10-en-1-ol has a molecular weight of 342.51 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,12-trioxatricyclo[7.2.1.02,6]dodec-10-en-1-ol is sourced from PubChem (CID 139262758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).