methyl (5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxy-6-methylnona-2,7-dienoate

C18H33IO4Si — CID 58139533

IUPACmethyl (5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxy-6-methylnona-2,7-dienoate
SMILESCOC(=O)C(=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\C)I)OC
InChIInChI=1S/C18H33IO4Si/c1-13(12-14(2)19)15(23-24(8,9)18(3,4)5)10-11-16(21-6)17(20)22-7/h11-13,15H,10H2,1-9H3/b14-12+,16-11?/t13-,15-/m0/s1
InChIKeyVHZACUXLVAJKSN-UTOIAKPNSA-N
MW468.45 g/mol
LogP5.45
Rot. Bonds8

About methyl (5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxy-6-methylnona-2,7-dienoate

methyl (5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxy-6-methylnona-2,7-dienoate (PubChem CID 58139533) has the molecular formula C18H33IO4Si and a molecular weight of 468.45 g/mol. Its IUPAC name is methyl (5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxy-6-methylnona-2,7-dienoate.

Molecular Properties

Compound Namemethyl (5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxy-6-methylnona-2,7-dienoate
PubChem CID58139533
Molecular FormulaC18H33IO4Si
Molecular Weight468.45 g/mol
Exact Mass468.12
IUPAC Namemethyl (5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxy-6-methylnona-2,7-dienoate
SMILESCOC(=O)C(=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\C)I)OC
InChIInChI=1S/C18H33IO4Si/c1-13(12-14(2)19)15(23-24(8,9)18(3,4)5)10-11-16(21-6)17(20)22-7/h11-13,15H,10H2,1-9H3/b14-12+,16-11?/t13-,15-/m0/s1
InChIKeyVHZACUXLVAJKSN-UTOIAKPNSA-N
XLogP5.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.45
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxy-6-methylnona-2,7-dienoate?
The IUPAC name of methyl (5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxy-6-methylnona-2,7-dienoate (CID 58139533) is methyl (5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxy-6-methylnona-2,7-dienoate.
What is the SMILES notation for methyl (5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxy-6-methylnona-2,7-dienoate?
The canonical SMILES for methyl (5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxy-6-methylnona-2,7-dienoate is COC(=O)C(=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\C)I)OC.
What is the InChIKey of methyl (5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxy-6-methylnona-2,7-dienoate?
The InChIKey is VHZACUXLVAJKSN-UTOIAKPNSA-N. The full InChI is InChI=1S/C18H33IO4Si/c1-13(12-14(2)19)15(23-24(8,9)18(3,4)5)10-11-16(21-6)17(20)22-7/h11-13,15H,10H2,1-9H3/b14-12+,16-11?/t13-,15-/m0/s1.
What are the key properties of methyl (5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxy-6-methylnona-2,7-dienoate?
methyl (5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxy-6-methylnona-2,7-dienoate has a molecular weight of 468.45 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxy-6-methylnona-2,7-dienoate is sourced from PubChem (CID 58139533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).