(1S,6R,10R,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-oxatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione

C23H40O5Si2 — CID 154707116

IUPAC(1S,6R,10R,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-oxatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]23CC=CC[C@]12C(=O)OC3=O
InChIInChI=1S/C23H40O5Si2/c1-20(2,3)29(7,8)27-16-15-17(28-30(9,10)21(4,5)6)23-14-12-11-13-22(16,23)18(24)26-19(23)25/h11-12,16-17H,13-15H2,1-10H3/t16-,17+,22+,23-
InChIKeyHVGYCQPJHWLYMU-HLYHAVAHSA-N
MW452.74 g/mol
LogP5.58
Rot. Bonds4

About (1S,6R,10R,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-oxatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione

(1S,6R,10R,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-oxatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione (PubChem CID 154707116) has the molecular formula C23H40O5Si2 and a molecular weight of 452.74 g/mol. Its IUPAC name is (1S,6R,10R,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-oxatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione.

Molecular Properties

Compound Name(1S,6R,10R,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-oxatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione
PubChem CID154707116
Molecular FormulaC23H40O5Si2
Molecular Weight452.74 g/mol
Exact Mass452.24
IUPAC Name(1S,6R,10R,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-oxatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]23CC=CC[C@]12C(=O)OC3=O
InChIInChI=1S/C23H40O5Si2/c1-20(2,3)29(7,8)27-16-15-17(28-30(9,10)21(4,5)6)23-14-12-11-13-22(16,23)18(24)26-19(23)25/h11-12,16-17H,13-15H2,1-10H3/t16-,17+,22+,23-
InChIKeyHVGYCQPJHWLYMU-HLYHAVAHSA-N
XLogP5.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.74
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57321819
(3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70436025
ethyl (1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
CID 134841529
(4S,7S,8S,9R,10Z,13R)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one
CID 135068735
CID 178270082
CID 178270082
(1S,2R,6R,7R,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 11440821
(3Ar,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11813049
(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 13560267
(3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 53706082
(3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57019969
(3aR,4R,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57603469
(3aR,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57692822

Frequently Asked Questions

What is the IUPAC name of (1S,6R,10R,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-oxatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione?
The IUPAC name of (1S,6R,10R,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-oxatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione (CID 154707116) is (1S,6R,10R,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-oxatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione.
What is the SMILES notation for (1S,6R,10R,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-oxatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione?
The canonical SMILES for (1S,6R,10R,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-oxatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione is CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]23CC=CC[C@]12C(=O)OC3=O.
What is the InChIKey of (1S,6R,10R,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-oxatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione?
The InChIKey is HVGYCQPJHWLYMU-HLYHAVAHSA-N. The full InChI is InChI=1S/C23H40O5Si2/c1-20(2,3)29(7,8)27-16-15-17(28-30(9,10)21(4,5)6)23-14-12-11-13-22(16,23)18(24)26-19(23)25/h11-12,16-17H,13-15H2,1-10H3/t16-,17+,22+,23-.
What are the key properties of (1S,6R,10R,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-oxatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione?
(1S,6R,10R,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-oxatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione has a molecular weight of 452.74 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,10R,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-oxatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione is sourced from PubChem (CID 154707116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).