[(2S,4S,5R,7R,8S)-8-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-5-methyl-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate

C35H46O5Si — CID 135046145

IUPAC[(2S,4S,5R,7R,8S)-8-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-5-methyl-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C)[C@@H]2C[C@@H]2C2=C(COC2=O)[C@@H]1[C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H46O5Si/c1-23(32-30-22-38-34(37)33(30)29-21-28(29)24(2)20-31(32)40-25(3)36)14-13-19-39-41(35(4,5)6,26-15-9-7-10-16-26)27-17-11-8-12-18-27/h7-12,15-18,23-24,28-29,31-32H,13-14,19-22H2,1-6H3/t23-,24-,28+,29+,31-,32+/m1/s1
InChIKeyHPRFALXXGFVSGU-YKQCIYCXSA-N
MW574.83 g/mol
LogP6.06
Rot. Bonds9

About [(2S,4S,5R,7R,8S)-8-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-5-methyl-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate

[(2S,4S,5R,7R,8S)-8-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-5-methyl-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate (PubChem CID 135046145) has the molecular formula C35H46O5Si and a molecular weight of 574.83 g/mol. Its IUPAC name is [(2S,4S,5R,7R,8S)-8-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-5-methyl-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,5R,7R,8S)-8-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-5-methyl-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate
PubChem CID135046145
Molecular FormulaC35H46O5Si
Molecular Weight574.83 g/mol
Exact Mass574.31
IUPAC Name[(2S,4S,5R,7R,8S)-8-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-5-methyl-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C)[C@@H]2C[C@@H]2C2=C(COC2=O)[C@@H]1[C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H46O5Si/c1-23(32-30-22-38-34(37)33(30)29-21-28(29)24(2)20-31(32)40-25(3)36)14-13-19-39-41(35(4,5)6,26-15-9-7-10-16-26)27-17-11-8-12-18-27/h7-12,15-18,23-24,28-29,31-32H,13-14,19-22H2,1-6H3/t23-,24-,28+,29+,31-,32+/m1/s1
InChIKeyHPRFALXXGFVSGU-YKQCIYCXSA-N
XLogP6.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.83
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,4S,5R,7R,8S)-8-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-5-methyl-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R,7R,8S)-8-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-5-methyl-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate?
The IUPAC name of [(2S,4S,5R,7R,8S)-8-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-5-methyl-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate (CID 135046145) is [(2S,4S,5R,7R,8S)-8-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-5-methyl-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate.
What is the SMILES notation for [(2S,4S,5R,7R,8S)-8-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-5-methyl-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate?
The canonical SMILES for [(2S,4S,5R,7R,8S)-8-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-5-methyl-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate is CC(=O)O[C@@H]1C[C@@H](C)[C@@H]2C[C@@H]2C2=C(COC2=O)[C@@H]1[C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2S,4S,5R,7R,8S)-8-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-5-methyl-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate?
The InChIKey is HPRFALXXGFVSGU-YKQCIYCXSA-N. The full InChI is InChI=1S/C35H46O5Si/c1-23(32-30-22-38-34(37)33(30)29-21-28(29)24(2)20-31(32)40-25(3)36)14-13-19-39-41(35(4,5)6,26-15-9-7-10-16-26)27-17-11-8-12-18-27/h7-12,15-18,23-24,28-29,31-32H,13-14,19-22H2,1-6H3/t23-,24-,28+,29+,31-,32+/m1/s1.
What are the key properties of [(2S,4S,5R,7R,8S)-8-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-5-methyl-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate?
[(2S,4S,5R,7R,8S)-8-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-5-methyl-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate has a molecular weight of 574.83 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R,7R,8S)-8-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-5-methyl-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate is sourced from PubChem (CID 135046145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).