9-O-tert-butyl 1-O-methyl (E,2S,6E)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-(trimethylsilylmethylidene)non-3-enedioate

C23H42O6Si — CID 71764469

IUPAC9-O-tert-butyl 1-O-methyl (E,2S,6E)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-(trimethylsilylmethylidene)non-3-enedioate
SMILESCC[C@H](C)[C@@H](O)[C@@](O)(/C=C/C/C(=C/[Si](C)(C)C)CCC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C23H42O6Si/c1-10-17(2)20(25)23(27,21(26)28-6)15-11-12-18(16-30(7,8)9)13-14-19(24)29-22(3,4)5/h11,15-17,20,25,27H,10,12-14H2,1-9H3/b15-11+,18-16-/t17-,20+,23-/m0/s1
InChIKeyNGIQGNRSZDFHFS-XJDLRAIISA-N
MW442.67 g/mol
LogP4.17
Rot. Bonds11

About 9-O-tert-butyl 1-O-methyl (E,2S,6E)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-(trimethylsilylmethylidene)non-3-enedioate

9-O-tert-butyl 1-O-methyl (E,2S,6E)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-(trimethylsilylmethylidene)non-3-enedioate (PubChem CID 71764469) has the molecular formula C23H42O6Si and a molecular weight of 442.67 g/mol. Its IUPAC name is 9-O-tert-butyl 1-O-methyl (E,2S,6E)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-(trimethylsilylmethylidene)non-3-enedioate.

Molecular Properties

Compound Name9-O-tert-butyl 1-O-methyl (E,2S,6E)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-(trimethylsilylmethylidene)non-3-enedioate
PubChem CID71764469
Molecular FormulaC23H42O6Si
Molecular Weight442.67 g/mol
Exact Mass442.28
IUPAC Name9-O-tert-butyl 1-O-methyl (E,2S,6E)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-(trimethylsilylmethylidene)non-3-enedioate
SMILESCC[C@H](C)[C@@H](O)[C@@](O)(/C=C/C/C(=C/[Si](C)(C)C)CCC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C23H42O6Si/c1-10-17(2)20(25)23(27,21(26)28-6)15-11-12-18(16-30(7,8)9)13-14-19(24)29-22(3,4)5/h11,15-17,20,25,27H,10,12-14H2,1-9H3/b15-11+,18-16-/t17-,20+,23-/m0/s1
InChIKeyNGIQGNRSZDFHFS-XJDLRAIISA-N
XLogP4.17
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.67
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 1-O-methyl (E,2S,6E)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-(trimethylsilylmethylidene)non-3-enedioate?
The IUPAC name of 9-O-tert-butyl 1-O-methyl (E,2S,6E)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-(trimethylsilylmethylidene)non-3-enedioate (CID 71764469) is 9-O-tert-butyl 1-O-methyl (E,2S,6E)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-(trimethylsilylmethylidene)non-3-enedioate.
What is the SMILES notation for 9-O-tert-butyl 1-O-methyl (E,2S,6E)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-(trimethylsilylmethylidene)non-3-enedioate?
The canonical SMILES for 9-O-tert-butyl 1-O-methyl (E,2S,6E)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-(trimethylsilylmethylidene)non-3-enedioate is CC[C@H](C)[C@@H](O)[C@@](O)(/C=C/C/C(=C/[Si](C)(C)C)CCC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of 9-O-tert-butyl 1-O-methyl (E,2S,6E)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-(trimethylsilylmethylidene)non-3-enedioate?
The InChIKey is NGIQGNRSZDFHFS-XJDLRAIISA-N. The full InChI is InChI=1S/C23H42O6Si/c1-10-17(2)20(25)23(27,21(26)28-6)15-11-12-18(16-30(7,8)9)13-14-19(24)29-22(3,4)5/h11,15-17,20,25,27H,10,12-14H2,1-9H3/b15-11+,18-16-/t17-,20+,23-/m0/s1.
What are the key properties of 9-O-tert-butyl 1-O-methyl (E,2S,6E)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-(trimethylsilylmethylidene)non-3-enedioate?
9-O-tert-butyl 1-O-methyl (E,2S,6E)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-(trimethylsilylmethylidene)non-3-enedioate has a molecular weight of 442.67 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 1-O-methyl (E,2S,6E)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-(trimethylsilylmethylidene)non-3-enedioate is sourced from PubChem (CID 71764469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).