methoxymethyl (2Z,4E,6S,8E,11E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-2,4,8,11-tetraenoate

C30H53BO6Si — CID 101488284

IUPACmethoxymethyl (2Z,4E,6S,8E,11E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-2,4,8,11-tetraenoate
SMILESCOCOC(=O)/C=C(\C=C\[C@@H](C)C/C=C/C/C=C/CB1OC(C)(C)C(C)(C)O1)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H53BO6Si/c1-25(17-15-13-12-14-16-21-31-36-29(5,6)30(7,8)37-31)18-19-26(23-27(32)34-24-33-9)20-22-35-38(10,11)28(2,3)4/h13-16,18-19,23,25H,12,17,20-22,24H2,1-11H3/b15-13+,16-14+,19-18+,26-23+/t25-/m0/s1
InChIKeyNWAAADHJIHFMJF-BNMJKHDASA-N
MW548.65 g/mol
LogP7.65
Rot. Bonds15

About methoxymethyl (2Z,4E,6S,8E,11E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-2,4,8,11-tetraenoate

methoxymethyl (2Z,4E,6S,8E,11E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-2,4,8,11-tetraenoate (PubChem CID 101488284) has the molecular formula C30H53BO6Si and a molecular weight of 548.65 g/mol. Its IUPAC name is methoxymethyl (2Z,4E,6S,8E,11E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-2,4,8,11-tetraenoate.

Molecular Properties

Compound Namemethoxymethyl (2Z,4E,6S,8E,11E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-2,4,8,11-tetraenoate
PubChem CID101488284
Molecular FormulaC30H53BO6Si
Molecular Weight548.65 g/mol
Exact Mass548.37
IUPAC Namemethoxymethyl (2Z,4E,6S,8E,11E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-2,4,8,11-tetraenoate
SMILESCOCOC(=O)/C=C(\C=C\[C@@H](C)C/C=C/C/C=C/CB1OC(C)(C)C(C)(C)O1)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H53BO6Si/c1-25(17-15-13-12-14-16-21-31-36-29(5,6)30(7,8)37-31)18-19-26(23-27(32)34-24-33-9)20-22-35-38(10,11)28(2,3)4/h13-16,18-19,23,25H,12,17,20-22,24H2,1-11H3/b15-13+,16-14+,19-18+,26-23+/t25-/m0/s1
InChIKeyNWAAADHJIHFMJF-BNMJKHDASA-N
XLogP7.65
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methoxymethyl (2Z,4E,6S,8E,11E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-2,4,8,11-tetraenoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methoxymethyl (2Z,4E,6S,8E,11E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-2,4,8,11-tetraenoate?
The IUPAC name of methoxymethyl (2Z,4E,6S,8E,11E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-2,4,8,11-tetraenoate (CID 101488284) is methoxymethyl (2Z,4E,6S,8E,11E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-2,4,8,11-tetraenoate.
What is the SMILES notation for methoxymethyl (2Z,4E,6S,8E,11E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-2,4,8,11-tetraenoate?
The canonical SMILES for methoxymethyl (2Z,4E,6S,8E,11E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-2,4,8,11-tetraenoate is COCOC(=O)/C=C(\C=C\[C@@H](C)C/C=C/C/C=C/CB1OC(C)(C)C(C)(C)O1)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methoxymethyl (2Z,4E,6S,8E,11E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-2,4,8,11-tetraenoate?
The InChIKey is NWAAADHJIHFMJF-BNMJKHDASA-N. The full InChI is InChI=1S/C30H53BO6Si/c1-25(17-15-13-12-14-16-21-31-36-29(5,6)30(7,8)37-31)18-19-26(23-27(32)34-24-33-9)20-22-35-38(10,11)28(2,3)4/h13-16,18-19,23,25H,12,17,20-22,24H2,1-11H3/b15-13+,16-14+,19-18+,26-23+/t25-/m0/s1.
What are the key properties of methoxymethyl (2Z,4E,6S,8E,11E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-2,4,8,11-tetraenoate?
methoxymethyl (2Z,4E,6S,8E,11E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-2,4,8,11-tetraenoate has a molecular weight of 548.65 g/mol, XLogP of 7.65, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl (2Z,4E,6S,8E,11E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-2,4,8,11-tetraenoate is sourced from PubChem (CID 101488284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).