[(1S,4S,5S,6S,7S,9R)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-methyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] 2,2-dimethylbutanoate

C31H52O6Si — CID 46780403

IUPAC[(1S,4S,5S,6S,7S,9R)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-methyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@H]2CO[C@]3(C=C[C@H](C)[C@H](CC[C@@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O4)[C@@H]13)C2
InChIInChI=1S/C31H52O6Si/c1-10-30(6,7)28(33)36-25-15-21-18-31(34-19-21)14-13-20(2)24(27(25)31)12-11-22-16-23(17-26(32)35-22)37-38(8,9)29(3,4)5/h13-14,20-25,27H,10-12,15-19H2,1-9H3/t20-,21+,22+,23+,24-,25-,27-,31+/m0/s1
InChIKeyRYABJKPQYNQPOE-OBRNGWCRSA-N
MW548.84 g/mol
LogP6.83
Rot. Bonds8

About [(1S,4S,5S,6S,7S,9R)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-methyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] 2,2-dimethylbutanoate

[(1S,4S,5S,6S,7S,9R)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-methyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] 2,2-dimethylbutanoate (PubChem CID 46780403) has the molecular formula C31H52O6Si and a molecular weight of 548.84 g/mol. Its IUPAC name is [(1S,4S,5S,6S,7S,9R)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-methyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,4S,5S,6S,7S,9R)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-methyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] 2,2-dimethylbutanoate
PubChem CID46780403
Molecular FormulaC31H52O6Si
Molecular Weight548.84 g/mol
Exact Mass548.35
IUPAC Name[(1S,4S,5S,6S,7S,9R)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-methyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@H]2CO[C@]3(C=C[C@H](C)[C@H](CC[C@@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O4)[C@@H]13)C2
InChIInChI=1S/C31H52O6Si/c1-10-30(6,7)28(33)36-25-15-21-18-31(34-19-21)14-13-20(2)24(27(25)31)12-11-22-16-23(17-26(32)35-22)37-38(8,9)29(3,4)5/h13-14,20-25,27H,10-12,15-19H2,1-9H3/t20-,21+,22+,23+,24-,25-,27-,31+/m0/s1
InChIKeyRYABJKPQYNQPOE-OBRNGWCRSA-N
XLogP6.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.84
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,4S,5S,6S,7S,9R)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-methyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6S,7S,9R)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-methyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,4S,5S,6S,7S,9R)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-methyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] 2,2-dimethylbutanoate (CID 46780403) is [(1S,4S,5S,6S,7S,9R)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-methyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,4S,5S,6S,7S,9R)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-methyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,4S,5S,6S,7S,9R)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-methyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1C[C@H]2CO[C@]3(C=C[C@H](C)[C@H](CC[C@@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O4)[C@@H]13)C2.
What is the InChIKey of [(1S,4S,5S,6S,7S,9R)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-methyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] 2,2-dimethylbutanoate?
The InChIKey is RYABJKPQYNQPOE-OBRNGWCRSA-N. The full InChI is InChI=1S/C31H52O6Si/c1-10-30(6,7)28(33)36-25-15-21-18-31(34-19-21)14-13-20(2)24(27(25)31)12-11-22-16-23(17-26(32)35-22)37-38(8,9)29(3,4)5/h13-14,20-25,27H,10-12,15-19H2,1-9H3/t20-,21+,22+,23+,24-,25-,27-,31+/m0/s1.
What are the key properties of [(1S,4S,5S,6S,7S,9R)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-methyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] 2,2-dimethylbutanoate?
[(1S,4S,5S,6S,7S,9R)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-methyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] 2,2-dimethylbutanoate has a molecular weight of 548.84 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6S,7S,9R)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-methyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 46780403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).