[2-[9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,8-dimethyl-4-(methylsulfanylmethoxy)nonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate

C40H58O8S2Si — CID 131711718

IUPAC[2-[9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,8-dimethyl-4-(methylsulfanylmethoxy)nonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCSCOC(C)(CCCC(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(O)CCC1(COS(=O)(=O)c2ccc(C)cc2)OCCO1
InChIInChI=1S/C40H58O8S2Si/c1-32-20-22-34(23-21-32)50(42,43)47-30-40(44-27-28-45-40)26-24-37(41)39(6,46-31-49-7)25-14-15-33(2)29-48-51(38(3,4)5,35-16-10-8-11-17-35)36-18-12-9-13-19-36/h8-13,16-23,33,37,41H,14-15,24-31H2,1-7H3
InChIKeyUYMYYZKLTXYGGV-UHFFFAOYSA-N
MW759.12 g/mol
LogP7.06
Rot. Bonds20

About [2-[9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,8-dimethyl-4-(methylsulfanylmethoxy)nonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate

[2-[9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,8-dimethyl-4-(methylsulfanylmethoxy)nonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 131711718) has the molecular formula C40H58O8S2Si and a molecular weight of 759.12 g/mol. Its IUPAC name is [2-[9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,8-dimethyl-4-(methylsulfanylmethoxy)nonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,8-dimethyl-4-(methylsulfanylmethoxy)nonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID131711718
Molecular FormulaC40H58O8S2Si
Molecular Weight759.12 g/mol
Exact Mass758.33
IUPAC Name[2-[9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,8-dimethyl-4-(methylsulfanylmethoxy)nonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCSCOC(C)(CCCC(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(O)CCC1(COS(=O)(=O)c2ccc(C)cc2)OCCO1
InChIInChI=1S/C40H58O8S2Si/c1-32-20-22-34(23-21-32)50(42,43)47-30-40(44-27-28-45-40)26-24-37(41)39(6,46-31-49-7)25-14-15-33(2)29-48-51(38(3,4)5,35-16-10-8-11-17-35)36-18-12-9-13-19-36/h8-13,16-23,33,37,41H,14-15,24-31H2,1-7H3
InChIKeyUYMYYZKLTXYGGV-UHFFFAOYSA-N
XLogP7.06
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.12
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,8-dimethyl-4-(methylsulfanylmethoxy)nonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [2-[9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,8-dimethyl-4-(methylsulfanylmethoxy)nonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 131711718) is [2-[9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,8-dimethyl-4-(methylsulfanylmethoxy)nonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,8-dimethyl-4-(methylsulfanylmethoxy)nonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [2-[9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,8-dimethyl-4-(methylsulfanylmethoxy)nonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate is CSCOC(C)(CCCC(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(O)CCC1(COS(=O)(=O)c2ccc(C)cc2)OCCO1.
What is the InChIKey of [2-[9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,8-dimethyl-4-(methylsulfanylmethoxy)nonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is UYMYYZKLTXYGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58O8S2Si/c1-32-20-22-34(23-21-32)50(42,43)47-30-40(44-27-28-45-40)26-24-37(41)39(6,46-31-49-7)25-14-15-33(2)29-48-51(38(3,4)5,35-16-10-8-11-17-35)36-18-12-9-13-19-36/h8-13,16-23,33,37,41H,14-15,24-31H2,1-7H3.
What are the key properties of [2-[9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,8-dimethyl-4-(methylsulfanylmethoxy)nonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
[2-[9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,8-dimethyl-4-(methylsulfanylmethoxy)nonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 759.12 g/mol, XLogP of 7.06, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,8-dimethyl-4-(methylsulfanylmethoxy)nonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 131711718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).