O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10aS)-5-methoxy-8-oxo-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate

C47H56O6S2Si — CID 101453595

IUPACO-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10aS)-5-methoxy-8-oxo-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate
SMILESCO[C@H]1C[C@@H]2[C@@H]([C@H](CCC[C@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(=S)SC)C(=O)C=C[C@@H]2O[C@H](c2ccccc2)[C@@H](c2ccccc2)O1
InChIInChI=1S/C47H56O6S2Si/c1-33(53-56(47(2,3)4,36-25-15-9-16-26-36)37-27-17-10-18-28-37)20-19-29-41(51-46(54)55-6)43-38-32-42(49-5)52-45(35-23-13-8-14-24-35)44(34-21-11-7-12-22-34)50-40(38)31-30-39(43)48/h7-18,21-28,30-31,33,38,40-45H,19-20,29,32H2,1-6H3/t33-,38-,40-,41-,42+,43+,44+,45+/m0/s1
InChIKeyFDLOORNWBFWMBN-XMWPFRLMSA-N
MW809.18 g/mol
LogP9.79
Rot. Bonds13

About O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10aS)-5-methoxy-8-oxo-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate

O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10aS)-5-methoxy-8-oxo-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate (PubChem CID 101453595) has the molecular formula C47H56O6S2Si and a molecular weight of 809.18 g/mol. Its IUPAC name is O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10aS)-5-methoxy-8-oxo-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10aS)-5-methoxy-8-oxo-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate
PubChem CID101453595
Molecular FormulaC47H56O6S2Si
Molecular Weight809.18 g/mol
Exact Mass808.33
IUPAC NameO-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10aS)-5-methoxy-8-oxo-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate
SMILESCO[C@H]1C[C@@H]2[C@@H]([C@H](CCC[C@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(=S)SC)C(=O)C=C[C@@H]2O[C@H](c2ccccc2)[C@@H](c2ccccc2)O1
InChIInChI=1S/C47H56O6S2Si/c1-33(53-56(47(2,3)4,36-25-15-9-16-26-36)37-27-17-10-18-28-37)20-19-29-41(51-46(54)55-6)43-38-32-42(49-5)52-45(35-23-13-8-14-24-35)44(34-21-11-7-12-22-34)50-40(38)31-30-39(43)48/h7-18,21-28,30-31,33,38,40-45H,19-20,29,32H2,1-6H3/t33-,38-,40-,41-,42+,43+,44+,45+/m0/s1
InChIKeyFDLOORNWBFWMBN-XMWPFRLMSA-N
XLogP9.79
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.18
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10aS)-5-methoxy-8-oxo-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10aS)-5-methoxy-8-oxo-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate?
The IUPAC name of O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10aS)-5-methoxy-8-oxo-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate (CID 101453595) is O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10aS)-5-methoxy-8-oxo-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10aS)-5-methoxy-8-oxo-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10aS)-5-methoxy-8-oxo-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate is CO[C@H]1C[C@@H]2[C@@H]([C@H](CCC[C@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(=S)SC)C(=O)C=C[C@@H]2O[C@H](c2ccccc2)[C@@H](c2ccccc2)O1.
What is the InChIKey of O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10aS)-5-methoxy-8-oxo-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate?
The InChIKey is FDLOORNWBFWMBN-XMWPFRLMSA-N. The full InChI is InChI=1S/C47H56O6S2Si/c1-33(53-56(47(2,3)4,36-25-15-9-16-26-36)37-27-17-10-18-28-37)20-19-29-41(51-46(54)55-6)43-38-32-42(49-5)52-45(35-23-13-8-14-24-35)44(34-21-11-7-12-22-34)50-40(38)31-30-39(43)48/h7-18,21-28,30-31,33,38,40-45H,19-20,29,32H2,1-6H3/t33-,38-,40-,41-,42+,43+,44+,45+/m0/s1.
What are the key properties of O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10aS)-5-methoxy-8-oxo-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate?
O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10aS)-5-methoxy-8-oxo-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate has a molecular weight of 809.18 g/mol, XLogP of 9.79, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10aS)-5-methoxy-8-oxo-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate is sourced from PubChem (CID 101453595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).