methyl (4E,6S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-4,8-dienoate

C23H43BO5Si — CID 46210054

IUPACmethyl (4E,6S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-4,8-dienoate
SMILESCOC(=O)CC/C(C)=C/[C@H](C/C=C/B1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H43BO5Si/c1-18(14-15-20(25)26-9)17-19(27-30(10,11)21(2,3)4)13-12-16-24-28-22(5,6)23(7,8)29-24/h12,16-17,19H,13-15H2,1-11H3/b16-12+,18-17+/t19-/m0/s1
InChIKeyKANVZSRYCOXMDU-GQLJANLNSA-N
MW438.49 g/mol
LogP5.85
Rot. Bonds9

About methyl (4E,6S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-4,8-dienoate

methyl (4E,6S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-4,8-dienoate (PubChem CID 46210054) has the molecular formula C23H43BO5Si and a molecular weight of 438.49 g/mol. Its IUPAC name is methyl (4E,6S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-4,8-dienoate.

Molecular Properties

Compound Namemethyl (4E,6S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-4,8-dienoate
PubChem CID46210054
Molecular FormulaC23H43BO5Si
Molecular Weight438.49 g/mol
Exact Mass438.30
IUPAC Namemethyl (4E,6S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-4,8-dienoate
SMILESCOC(=O)CC/C(C)=C/[C@H](C/C=C/B1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H43BO5Si/c1-18(14-15-20(25)26-9)17-19(27-30(10,11)21(2,3)4)13-12-16-24-28-22(5,6)23(7,8)29-24/h12,16-17,19H,13-15H2,1-11H3/b16-12+,18-17+/t19-/m0/s1
InChIKeyKANVZSRYCOXMDU-GQLJANLNSA-N
XLogP5.85
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4E,6S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-4,8-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4E,6S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-4,8-dienoate?
The IUPAC name of methyl (4E,6S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-4,8-dienoate (CID 46210054) is methyl (4E,6S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-4,8-dienoate.
What is the SMILES notation for methyl (4E,6S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-4,8-dienoate?
The canonical SMILES for methyl (4E,6S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-4,8-dienoate is COC(=O)CC/C(C)=C/[C@H](C/C=C/B1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4E,6S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-4,8-dienoate?
The InChIKey is KANVZSRYCOXMDU-GQLJANLNSA-N. The full InChI is InChI=1S/C23H43BO5Si/c1-18(14-15-20(25)26-9)17-19(27-30(10,11)21(2,3)4)13-12-16-24-28-22(5,6)23(7,8)29-24/h12,16-17,19H,13-15H2,1-11H3/b16-12+,18-17+/t19-/m0/s1.
What are the key properties of methyl (4E,6S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-4,8-dienoate?
methyl (4E,6S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-4,8-dienoate has a molecular weight of 438.49 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E,6S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-4,8-dienoate is sourced from PubChem (CID 46210054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).