tert-butyl-[[(19S)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-15-yl]oxy]-dimethylsilane

C41H57NO5SSi2 — CID 44596998

IUPACtert-butyl-[[(19S)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-15-yl]oxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1ccc2c(c1)O[C@@H](c1cccc(OCCN3CCSCC3)c1)C1=C2CCOc2cc(O[Si](C)(C)C(C)(C)C)ccc21
InChIInChI=1S/C41H57NO5SSi2/c1-40(2,3)49(7,8)46-31-15-17-35-36(27-31)44-22-18-34-33-16-14-32(47-50(9,10)41(4,5)6)28-37(33)45-39(38(34)35)29-12-11-13-30(26-29)43-23-19-42-20-24-48-25-21-42/h11-17,26-28,39H,18-25H2,1-10H3/t39-/m0/s1
InChIKeyIOTKDGNZZDJUMR-KDXMTYKHSA-N
MW732.15 g/mol
LogP10.71
Rot. Bonds9

About tert-butyl-[[(19S)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-15-yl]oxy]-dimethylsilane

tert-butyl-[[(19S)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-15-yl]oxy]-dimethylsilane (PubChem CID 44596998) has the molecular formula C41H57NO5SSi2 and a molecular weight of 732.15 g/mol. Its IUPAC name is tert-butyl-[[(19S)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-15-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(19S)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-15-yl]oxy]-dimethylsilane
PubChem CID44596998
Molecular FormulaC41H57NO5SSi2
Molecular Weight732.15 g/mol
Exact Mass731.35
IUPAC Nametert-butyl-[[(19S)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-15-yl]oxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1ccc2c(c1)O[C@@H](c1cccc(OCCN3CCSCC3)c1)C1=C2CCOc2cc(O[Si](C)(C)C(C)(C)C)ccc21
InChIInChI=1S/C41H57NO5SSi2/c1-40(2,3)49(7,8)46-31-15-17-35-36(27-31)44-22-18-34-33-16-14-32(47-50(9,10)41(4,5)6)28-37(33)45-39(38(34)35)29-12-11-13-30(26-29)43-23-19-42-20-24-48-25-21-42/h11-17,26-28,39H,18-25H2,1-10H3/t39-/m0/s1
InChIKeyIOTKDGNZZDJUMR-KDXMTYKHSA-N
XLogP10.71
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.15
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(19S)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-15-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(19S)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-15-yl]oxy]-dimethylsilane (CID 44596998) is tert-butyl-[[(19S)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-15-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(19S)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-15-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(19S)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-15-yl]oxy]-dimethylsilane is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)O[C@@H](c1cccc(OCCN3CCSCC3)c1)C1=C2CCOc2cc(O[Si](C)(C)C(C)(C)C)ccc21.
What is the InChIKey of tert-butyl-[[(19S)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-15-yl]oxy]-dimethylsilane?
The InChIKey is IOTKDGNZZDJUMR-KDXMTYKHSA-N. The full InChI is InChI=1S/C41H57NO5SSi2/c1-40(2,3)49(7,8)46-31-15-17-35-36(27-31)44-22-18-34-33-16-14-32(47-50(9,10)41(4,5)6)28-37(33)45-39(38(34)35)29-12-11-13-30(26-29)43-23-19-42-20-24-48-25-21-42/h11-17,26-28,39H,18-25H2,1-10H3/t39-/m0/s1.
What are the key properties of tert-butyl-[[(19S)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-15-yl]oxy]-dimethylsilane?
tert-butyl-[[(19S)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-15-yl]oxy]-dimethylsilane has a molecular weight of 732.15 g/mol, XLogP of 10.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(19S)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-15-yl]oxy]-dimethylsilane is sourced from PubChem (CID 44596998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).