(4'R,6'S,8'R,9'E,11'E)-19'-[tert-butyl(dimethyl)silyl]oxy-17'-[tert-butyl(diphenyl)silyl]oxy-4'-methylspiro[1,3-dithiane-2,13'-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one

C43H56O5S2Si2 — CID 42615791

IUPAC(4'R,6'S,8'R,9'E,11'E)-19'-[tert-butyl(dimethyl)silyl]oxy-17'-[tert-butyl(diphenyl)silyl]oxy-4'-methylspiro[1,3-dithiane-2,13'-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one
SMILESC[C@@H]1C[C@@H]2O[C@@H]2/C=C/C=C/C2(Cc3cc(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c3C(=O)O1)SCCCS2
InChIInChI=1S/C43H56O5S2Si2/c1-31-27-37-36(46-37)23-16-17-24-43(49-25-18-26-50-43)30-32-28-33(29-38(39(32)40(44)45-31)48-51(8,9)41(2,3)4)47-52(42(5,6)7,34-19-12-10-13-20-34)35-21-14-11-15-22-35/h10-17,19-24,28-29,31,36-37H,18,25-27,30H2,1-9H3/b23-16+,24-17+/t31-,36-,37+/m1/s1
InChIKeyXSQFSALBHKBLFD-MJVURMNLSA-N
MW773.22 g/mol
LogP9.95
Rot. Bonds6

About (4'R,6'S,8'R,9'E,11'E)-19'-[tert-butyl(dimethyl)silyl]oxy-17'-[tert-butyl(diphenyl)silyl]oxy-4'-methylspiro[1,3-dithiane-2,13'-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one

(4'R,6'S,8'R,9'E,11'E)-19'-[tert-butyl(dimethyl)silyl]oxy-17'-[tert-butyl(diphenyl)silyl]oxy-4'-methylspiro[1,3-dithiane-2,13'-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one (PubChem CID 42615791) has the molecular formula C43H56O5S2Si2 and a molecular weight of 773.22 g/mol. Its IUPAC name is (4'R,6'S,8'R,9'E,11'E)-19'-[tert-butyl(dimethyl)silyl]oxy-17'-[tert-butyl(diphenyl)silyl]oxy-4'-methylspiro[1,3-dithiane-2,13'-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one.

Molecular Properties

Compound Name(4'R,6'S,8'R,9'E,11'E)-19'-[tert-butyl(dimethyl)silyl]oxy-17'-[tert-butyl(diphenyl)silyl]oxy-4'-methylspiro[1,3-dithiane-2,13'-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one
PubChem CID42615791
Molecular FormulaC43H56O5S2Si2
Molecular Weight773.22 g/mol
Exact Mass772.31
IUPAC Name(4'R,6'S,8'R,9'E,11'E)-19'-[tert-butyl(dimethyl)silyl]oxy-17'-[tert-butyl(diphenyl)silyl]oxy-4'-methylspiro[1,3-dithiane-2,13'-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one
SMILESC[C@@H]1C[C@@H]2O[C@@H]2/C=C/C=C/C2(Cc3cc(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c3C(=O)O1)SCCCS2
InChIInChI=1S/C43H56O5S2Si2/c1-31-27-37-36(46-37)23-16-17-24-43(49-25-18-26-50-43)30-32-28-33(29-38(39(32)40(44)45-31)48-51(8,9)41(2,3)4)47-52(42(5,6)7,34-19-12-10-13-20-34)35-21-14-11-15-22-35/h10-17,19-24,28-29,31,36-37H,18,25-27,30H2,1-9H3/b23-16+,24-17+/t31-,36-,37+/m1/s1
InChIKeyXSQFSALBHKBLFD-MJVURMNLSA-N
XLogP9.95
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.22
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4'R,6'S,8'R,9'E,11'E)-19'-[tert-butyl(dimethyl)silyl]oxy-17'-[tert-butyl(diphenyl)silyl]oxy-4'-methylspiro[1,3-dithiane-2,13'-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,8'R,9'E,11'E)-19'-[tert-butyl(dimethyl)silyl]oxy-17'-[tert-butyl(diphenyl)silyl]oxy-4'-methylspiro[1,3-dithiane-2,13'-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one?
The IUPAC name of (4'R,6'S,8'R,9'E,11'E)-19'-[tert-butyl(dimethyl)silyl]oxy-17'-[tert-butyl(diphenyl)silyl]oxy-4'-methylspiro[1,3-dithiane-2,13'-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one (CID 42615791) is (4'R,6'S,8'R,9'E,11'E)-19'-[tert-butyl(dimethyl)silyl]oxy-17'-[tert-butyl(diphenyl)silyl]oxy-4'-methylspiro[1,3-dithiane-2,13'-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one.
What is the SMILES notation for (4'R,6'S,8'R,9'E,11'E)-19'-[tert-butyl(dimethyl)silyl]oxy-17'-[tert-butyl(diphenyl)silyl]oxy-4'-methylspiro[1,3-dithiane-2,13'-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one?
The canonical SMILES for (4'R,6'S,8'R,9'E,11'E)-19'-[tert-butyl(dimethyl)silyl]oxy-17'-[tert-butyl(diphenyl)silyl]oxy-4'-methylspiro[1,3-dithiane-2,13'-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one is C[C@@H]1C[C@@H]2O[C@@H]2/C=C/C=C/C2(Cc3cc(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c3C(=O)O1)SCCCS2.
What is the InChIKey of (4'R,6'S,8'R,9'E,11'E)-19'-[tert-butyl(dimethyl)silyl]oxy-17'-[tert-butyl(diphenyl)silyl]oxy-4'-methylspiro[1,3-dithiane-2,13'-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one?
The InChIKey is XSQFSALBHKBLFD-MJVURMNLSA-N. The full InChI is InChI=1S/C43H56O5S2Si2/c1-31-27-37-36(46-37)23-16-17-24-43(49-25-18-26-50-43)30-32-28-33(29-38(39(32)40(44)45-31)48-51(8,9)41(2,3)4)47-52(42(5,6)7,34-19-12-10-13-20-34)35-21-14-11-15-22-35/h10-17,19-24,28-29,31,36-37H,18,25-27,30H2,1-9H3/b23-16+,24-17+/t31-,36-,37+/m1/s1.
What are the key properties of (4'R,6'S,8'R,9'E,11'E)-19'-[tert-butyl(dimethyl)silyl]oxy-17'-[tert-butyl(diphenyl)silyl]oxy-4'-methylspiro[1,3-dithiane-2,13'-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one?
(4'R,6'S,8'R,9'E,11'E)-19'-[tert-butyl(dimethyl)silyl]oxy-17'-[tert-butyl(diphenyl)silyl]oxy-4'-methylspiro[1,3-dithiane-2,13'-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one has a molecular weight of 773.22 g/mol, XLogP of 9.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,8'R,9'E,11'E)-19'-[tert-butyl(dimethyl)silyl]oxy-17'-[tert-butyl(diphenyl)silyl]oxy-4'-methylspiro[1,3-dithiane-2,13'-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one is sourced from PubChem (CID 42615791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).