[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate

C36H66O6Si2 — CID 11169734

IUPAC[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate
SMILESC=CC/C(C)=C\C[C@H](OC(=O)C[C@H](O[Si](CC)(CC)CC)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C)C(C)=O
InChIInChI=1S/C36H66O6Si2/c1-17-22-26(6)23-24-30(29(9)37)40-32(38)25-31(41-44(19-3,20-4)21-5)36(13,14)34(39)28(8)33(27(7)18-2)42-43(15,16)35(10,11)12/h17-18,23,27-28,30-31,33H,1-2,19-22,24-25H2,3-16H3/b26-23-/t27-,28+,30-,31-,33-/m0/s1
InChIKeyFJPYSGZXYAYNPC-ZSGAJRNISA-N
MW651.09 g/mol
LogP9.62
Rot. Bonds21

About [(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate

[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate (PubChem CID 11169734) has the molecular formula C36H66O6Si2 and a molecular weight of 651.09 g/mol. Its IUPAC name is [(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate.

Molecular Properties

Compound Name[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate
PubChem CID11169734
Molecular FormulaC36H66O6Si2
Molecular Weight651.09 g/mol
Exact Mass650.44
IUPAC Name[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate
SMILESC=CC/C(C)=C\C[C@H](OC(=O)C[C@H](O[Si](CC)(CC)CC)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C)C(C)=O
InChIInChI=1S/C36H66O6Si2/c1-17-22-26(6)23-24-30(29(9)37)40-32(38)25-31(41-44(19-3,20-4)21-5)36(13,14)34(39)28(8)33(27(7)18-2)42-43(15,16)35(10,11)12/h17-18,23,27-28,30-31,33H,1-2,19-22,24-25H2,3-16H3/b26-23-/t27-,28+,30-,31-,33-/m0/s1
InChIKeyFJPYSGZXYAYNPC-ZSGAJRNISA-N
XLogP9.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.09
LogP ≤ 59.62
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 [(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate?
The IUPAC name of [(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate (CID 11169734) is [(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate.
What is the SMILES notation for [(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate?
The canonical SMILES for [(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate is C=CC/C(C)=C\C[C@H](OC(=O)C[C@H](O[Si](CC)(CC)CC)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C)C(C)=O.
What is the InChIKey of [(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate?
The InChIKey is FJPYSGZXYAYNPC-ZSGAJRNISA-N. The full InChI is InChI=1S/C36H66O6Si2/c1-17-22-26(6)23-24-30(29(9)37)40-32(38)25-31(41-44(19-3,20-4)21-5)36(13,14)34(39)28(8)33(27(7)18-2)42-43(15,16)35(10,11)12/h17-18,23,27-28,30-31,33H,1-2,19-22,24-25H2,3-16H3/b26-23-/t27-,28+,30-,31-,33-/m0/s1.
What are the key properties of [(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate?
[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate has a molecular weight of 651.09 g/mol, XLogP of 9.62, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate is sourced from PubChem (CID 11169734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).