[(E)-2-[(1S,4R,8R,10S,11S,13S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate

C31H50O6Si — CID 101488073

IUPAC[(E)-2-[(1S,4R,8R,10S,11S,13S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate
SMILESCC(=O)C[C@@H]1C(=O)[C@]2(O[Si](C)(C)C(C)(C)C)COC(C)(C)[C@@H]3CC[C@@](C)(C[C@@H]32)[C@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C31H50O6Si/c1-20(2)16-26(33)35-15-13-23-22(17-21(3)32)27(34)31(37-38(10,11)28(4,5)6)19-36-29(7,8)24-12-14-30(23,9)18-25(24)31/h13,15-16,22-25H,12,14,17-19H2,1-11H3/b15-13+/t22-,23-,24+,25-,30-,31-/m0/s1
InChIKeyRCUBIMQMLREZDV-RZCZOLTJSA-N
MW546.82 g/mol
LogP6.80
Rot. Bonds7

About [(E)-2-[(1S,4R,8R,10S,11S,13S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate

[(E)-2-[(1S,4R,8R,10S,11S,13S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate (PubChem CID 101488073) has the molecular formula C31H50O6Si and a molecular weight of 546.82 g/mol. Its IUPAC name is [(E)-2-[(1S,4R,8R,10S,11S,13S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(E)-2-[(1S,4R,8R,10S,11S,13S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID101488073
Molecular FormulaC31H50O6Si
Molecular Weight546.82 g/mol
Exact Mass546.34
IUPAC Name[(E)-2-[(1S,4R,8R,10S,11S,13S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate
SMILESCC(=O)C[C@@H]1C(=O)[C@]2(O[Si](C)(C)C(C)(C)C)COC(C)(C)[C@@H]3CC[C@@](C)(C[C@@H]32)[C@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C31H50O6Si/c1-20(2)16-26(33)35-15-13-23-22(17-21(3)32)27(34)31(37-38(10,11)28(4,5)6)19-36-29(7,8)24-12-14-30(23,9)18-25(24)31/h13,15-16,22-25H,12,14,17-19H2,1-11H3/b15-13+/t22-,23-,24+,25-,30-,31-/m0/s1
InChIKeyRCUBIMQMLREZDV-RZCZOLTJSA-N
XLogP6.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.82
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E)-2-[(1S,4R,8R,10S,11S,13S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(1S,4R,8R,10S,11S,13S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate?
The IUPAC name of [(E)-2-[(1S,4R,8R,10S,11S,13S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate (CID 101488073) is [(E)-2-[(1S,4R,8R,10S,11S,13S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate.
What is the SMILES notation for [(E)-2-[(1S,4R,8R,10S,11S,13S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate?
The canonical SMILES for [(E)-2-[(1S,4R,8R,10S,11S,13S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate is CC(=O)C[C@@H]1C(=O)[C@]2(O[Si](C)(C)C(C)(C)C)COC(C)(C)[C@@H]3CC[C@@](C)(C[C@@H]32)[C@H]1/C=C/OC(=O)C=C(C)C.
What is the InChIKey of [(E)-2-[(1S,4R,8R,10S,11S,13S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate?
The InChIKey is RCUBIMQMLREZDV-RZCZOLTJSA-N. The full InChI is InChI=1S/C31H50O6Si/c1-20(2)16-26(33)35-15-13-23-22(17-21(3)32)27(34)31(37-38(10,11)28(4,5)6)19-36-29(7,8)24-12-14-30(23,9)18-25(24)31/h13,15-16,22-25H,12,14,17-19H2,1-11H3/b15-13+/t22-,23-,24+,25-,30-,31-/m0/s1.
What are the key properties of [(E)-2-[(1S,4R,8R,10S,11S,13S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate?
[(E)-2-[(1S,4R,8R,10S,11S,13S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate has a molecular weight of 546.82 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(1S,4R,8R,10S,11S,13S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate is sourced from PubChem (CID 101488073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).