tert-butyl-[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-chlorobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoxy]-dimethylsilane

C28H49ClO4Si — CID 11081823

IUPACtert-butyl-[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-chlorobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoxy]-dimethylsilane
SMILESCO[C@@H](/C=C/C=C/C=C/C[C@@H]1OC(C)(C)O[C@@H](/C(C)=C\CCl)[C@H]1C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H49ClO4Si/c1-22(18-20-29)26-23(2)25(32-28(6,7)33-26)17-15-13-11-12-14-16-24(30-8)19-21-31-34(9,10)27(3,4)5/h11-16,18,23-26H,17,19-21H2,1-10H3/b12-11+,15-13+,16-14+,22-18-/t23-,24-,25-,26-/m0/s1
InChIKeyPKJXPMURGGZBBL-PSYLVESISA-N
MW513.24 g/mol
LogP7.81
Rot. Bonds12

About tert-butyl-[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-chlorobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoxy]-dimethylsilane

tert-butyl-[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-chlorobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoxy]-dimethylsilane (PubChem CID 11081823) has the molecular formula C28H49ClO4Si and a molecular weight of 513.24 g/mol. Its IUPAC name is tert-butyl-[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-chlorobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-chlorobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoxy]-dimethylsilane
PubChem CID11081823
Molecular FormulaC28H49ClO4Si
Molecular Weight513.24 g/mol
Exact Mass512.31
IUPAC Nametert-butyl-[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-chlorobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoxy]-dimethylsilane
SMILESCO[C@@H](/C=C/C=C/C=C/C[C@@H]1OC(C)(C)O[C@@H](/C(C)=C\CCl)[C@H]1C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H49ClO4Si/c1-22(18-20-29)26-23(2)25(32-28(6,7)33-26)17-15-13-11-12-14-16-24(30-8)19-21-31-34(9,10)27(3,4)5/h11-16,18,23-26H,17,19-21H2,1-10H3/b12-11+,15-13+,16-14+,22-18-/t23-,24-,25-,26-/m0/s1
InChIKeyPKJXPMURGGZBBL-PSYLVESISA-N
XLogP7.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.24
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-chlorobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-chlorobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoxy]-dimethylsilane (CID 11081823) is tert-butyl-[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-chlorobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-chlorobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-chlorobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoxy]-dimethylsilane is CO[C@@H](/C=C/C=C/C=C/C[C@@H]1OC(C)(C)O[C@@H](/C(C)=C\CCl)[C@H]1C)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-chlorobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoxy]-dimethylsilane?
The InChIKey is PKJXPMURGGZBBL-PSYLVESISA-N. The full InChI is InChI=1S/C28H49ClO4Si/c1-22(18-20-29)26-23(2)25(32-28(6,7)33-26)17-15-13-11-12-14-16-24(30-8)19-21-31-34(9,10)27(3,4)5/h11-16,18,23-26H,17,19-21H2,1-10H3/b12-11+,15-13+,16-14+,22-18-/t23-,24-,25-,26-/m0/s1.
What are the key properties of tert-butyl-[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-chlorobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoxy]-dimethylsilane?
tert-butyl-[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-chlorobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoxy]-dimethylsilane has a molecular weight of 513.24 g/mol, XLogP of 7.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-chlorobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoxy]-dimethylsilane is sourced from PubChem (CID 11081823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).