tert-butyl-[[(19R)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-iodoethoxy)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

C37H49IO5Si2 — CID 44596689

IUPACtert-butyl-[[(19R)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-iodoethoxy)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(OCCI)c1)C1=C2CCOc2cc(O[Si](C)(C)C(C)(C)C)ccc21
InChIInChI=1S/C37H49IO5Si2/c1-36(2,3)44(7,8)42-27-15-17-31-32(23-27)40-20-18-30-29-16-14-28(43-45(9,10)37(4,5)6)24-33(29)41-35(34(30)31)25-12-11-13-26(22-25)39-21-19-38/h11-17,22-24,35H,18-21H2,1-10H3/t35-/m1/s1
InChIKeyXXACGGDDAFZOLS-PGUFJCEWSA-N
MW756.87 g/mol
LogP11.10
Rot. Bonds8

About tert-butyl-[[(19R)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-iodoethoxy)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-[[(19R)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-iodoethoxy)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 44596689) has the molecular formula C37H49IO5Si2 and a molecular weight of 756.87 g/mol. Its IUPAC name is tert-butyl-[[(19R)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-iodoethoxy)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-[[(19R)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-iodoethoxy)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 CID44596689
Molecular FormulaC37H49IO5Si2
Molecular Weight756.87 g/mol
Exact Mass756.22
IUPAC Nametert-butyl-[[(19R)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-iodoethoxy)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(OCCI)c1)C1=C2CCOc2cc(O[Si](C)(C)C(C)(C)C)ccc21
InChIInChI=1S/C37H49IO5Si2/c1-36(2,3)44(7,8)42-27-15-17-31-32(23-27)40-20-18-30-29-16-14-28(43-45(9,10)37(4,5)6)24-33(29)41-35(34(30)31)25-12-11-13-26(22-25)39-21-19-38/h11-17,22-24,35H,18-21H2,1-10H3/t35-/m1/s1
InChIKeyXXACGGDDAFZOLS-PGUFJCEWSA-N
XLogP11.10
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.87
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
1-[2-[4-[(19S)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-19-yl]phenoxy]ethyl]pyrrolidine-2,5-dione
CID 44597102
tert-butyl-dimethyl-[[19-[4-(2-piperidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12,14,16-heptaen-5-yl]oxy]silane
CID 69314333
tert-butyl-dimethyl-(1,2,4,5-tetrahydropyrano[3,4-c]chromen-8-yloxy)silane
CID 141146350
1-[3-[4-[(19S)-5,15-dihydroxy-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-19-yl]phenoxy]propyl]pyrrolidine-2,5-dione
CID 44597210
tert-butyl-[3-(1,3-dioxan-2-yl)phenoxy]-dimethylsilane
CID 11358363
(19R)-19-[4-(2-piperidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12(17),13,15-heptaen-15-ol
CID 44596575
(19S)-19-[4-(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-heptaene-5,15-diol
CID 44597097
4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol
CID 16656741
tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxyphenoxy]-dimethylsilane
CID 15185639
(4R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-chromen-4-ol
CID 129403845
(4S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-chromen-4-ol
CID 129403844

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(19R)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-iodoethoxy)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-[[(19R)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-iodoethoxy)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 44596689) is tert-butyl-[[(19R)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-iodoethoxy)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-[[(19R)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-iodoethoxy)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-[[(19R)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-iodoethoxy)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(OCCI)c1)C1=C2CCOc2cc(O[Si](C)(C)C(C)(C)C)ccc21.
What is the InChIKey of tert-butyl-[[(19R)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-iodoethoxy)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 XXACGGDDAFZOLS-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H49IO5Si2/c1-36(2,3)44(7,8)42-27-15-17-31-32(23-27)40-20-18-30-29-16-14-28(43-45(9,10)37(4,5)6)24-33(29)41-35(34(30)31)25-12-11-13-26(22-25)39-21-19-38/h11-17,22-24,35H,18-21H2,1-10H3/t35-/m1/s1.
What are the key properties of tert-butyl-[[(19R)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-iodoethoxy)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-[[(19R)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-iodoethoxy)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 756.87 g/mol, XLogP of 11.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(19R)-5-[tert-butyl(dimethyl)silyl]oxy-19-[3-(2-iodoethoxy)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 44596689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).