methyl (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate

C29H54O5Si2 — CID 177433294

IUPACmethyl (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate
SMILESCOC(=O)/C=C/C(C)=C\CC(CC1C=CCC(CCO[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H54O5Si2/c1-23(17-19-27(30)31-8)16-18-26(34-36(11,12)29(5,6)7)22-25-15-13-14-24(33-25)20-21-32-35(9,10)28(2,3)4/h13,15-17,19,24-26H,14,18,20-22H2,1-12H3/b19-17+,23-16-
InChIKeyCIZDYKXVSCINQV-UGQQBUINSA-N
MW538.92 g/mol
LogP7.96
Rot. Bonds12

About methyl (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate

methyl (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate (PubChem CID 177433294) has the molecular formula C29H54O5Si2 and a molecular weight of 538.92 g/mol. Its IUPAC name is methyl (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate
PubChem CID177433294
Molecular FormulaC29H54O5Si2
Molecular Weight538.92 g/mol
Exact Mass538.35
IUPAC Namemethyl (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate
SMILESCOC(=O)/C=C/C(C)=C\CC(CC1C=CCC(CCO[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H54O5Si2/c1-23(17-19-27(30)31-8)16-18-26(34-36(11,12)29(5,6)7)22-25-15-13-14-24(33-25)20-21-32-35(9,10)28(2,3)4/h13,15-17,19,24-26H,14,18,20-22H2,1-12H3/b19-17+,23-16-
InChIKeyCIZDYKXVSCINQV-UGQQBUINSA-N
XLogP7.96
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.92
LogP ≤ 57.96
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate (CID 177433294) is methyl (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate is COC(=O)/C=C/C(C)=C\CC(CC1C=CCC(CCO[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate?
The InChIKey is CIZDYKXVSCINQV-UGQQBUINSA-N. The full InChI is InChI=1S/C29H54O5Si2/c1-23(17-19-27(30)31-8)16-18-26(34-36(11,12)29(5,6)7)22-25-15-13-14-24(33-25)20-21-32-35(9,10)28(2,3)4/h13,15-17,19,24-26H,14,18,20-22H2,1-12H3/b19-17+,23-16-.
What are the key properties of methyl (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate?
methyl (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate has a molecular weight of 538.92 g/mol, XLogP of 7.96, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate is sourced from PubChem (CID 177433294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).