[(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-tert-butyl-dimethylsilane

C33H56O5SSi — CID 11353826

IUPAC[(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-tert-butyl-dimethylsilane
SMILESC/C(=C\CCC1(C)OCCO1)CC/C=C(\C)CC(C(CO[Si](C)(C)C(C)(C)C)C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H56O5SSi/c1-26(2)30(25-38-40(9,10)32(5,6)7)31(39(34,35)29-19-12-11-13-20-29)24-28(4)17-14-16-27(3)18-15-21-33(8)36-22-23-37-33/h11-13,17-20,26,30-31H,14-16,21-25H2,1-10H3/b27-18+,28-17+
InChIKeyPCKJYMLWJJXNLY-IBAMOSAGSA-N
MW592.96 g/mol
LogP8.73
Rot. Bonds15

About [(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-tert-butyl-dimethylsilane

[(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-tert-butyl-dimethylsilane (PubChem CID 11353826) has the molecular formula C33H56O5SSi and a molecular weight of 592.96 g/mol. Its IUPAC name is [(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-tert-butyl-dimethylsilane
PubChem CID11353826
Molecular FormulaC33H56O5SSi
Molecular Weight592.96 g/mol
Exact Mass592.36
IUPAC Name[(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-tert-butyl-dimethylsilane
SMILESC/C(=C\CCC1(C)OCCO1)CC/C=C(\C)CC(C(CO[Si](C)(C)C(C)(C)C)C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H56O5SSi/c1-26(2)30(25-38-40(9,10)32(5,6)7)31(39(34,35)29-19-12-11-13-20-29)24-28(4)17-14-16-27(3)18-15-21-33(8)36-22-23-37-33/h11-13,17-20,26,30-31H,14-16,21-25H2,1-10H3/b27-18+,28-17+
InChIKeyPCKJYMLWJJXNLY-IBAMOSAGSA-N
XLogP8.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.96
LogP ≤ 58.73
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'}

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Frequently Asked Questions

What is the IUPAC name of [(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-tert-butyl-dimethylsilane (CID 11353826) is [(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-tert-butyl-dimethylsilane is C/C(=C\CCC1(C)OCCO1)CC/C=C(\C)CC(C(CO[Si](C)(C)C(C)(C)C)C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-tert-butyl-dimethylsilane?
The InChIKey is PCKJYMLWJJXNLY-IBAMOSAGSA-N. The full InChI is InChI=1S/C33H56O5SSi/c1-26(2)30(25-38-40(9,10)32(5,6)7)31(39(34,35)29-19-12-11-13-20-29)24-28(4)17-14-16-27(3)18-15-21-33(8)36-22-23-37-33/h11-13,17-20,26,30-31H,14-16,21-25H2,1-10H3/b27-18+,28-17+.
What are the key properties of [(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-tert-butyl-dimethylsilane?
[(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-tert-butyl-dimethylsilane has a molecular weight of 592.96 g/mol, XLogP of 8.73, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 11353826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).