O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10R,10aR)-5-methoxy-8-oxo-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate

C53H62O6S3Si — CID 24755232

IUPACO-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10R,10aR)-5-methoxy-8-oxo-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate
SMILESCO[C@H]1C[C@H]2[C@@H](O[C@H](c3ccccc3)[C@@H](c3ccccc3)O1)[C@H](Sc1ccccc1)CC(=O)[C@@H]2[C@H](CCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=S)SC
InChIInChI=1S/C53H62O6S3Si/c1-37(59-63(53(2,3)4,41-30-18-10-19-31-41)42-32-20-11-21-33-42)23-22-34-45(56-52(60)61-6)48-43-35-47(55-5)57-49(38-24-12-7-13-25-38)50(39-26-14-8-15-27-39)58-51(43)46(36-44(48)54)62-40-28-16-9-17-29-40/h7-21,24-33,37,43,45-51H,22-23,34-36H2,1-6H3/t37-,43+,45-,46+,47+,48+,49+,50+,51+/m0/s1
InChIKeyXIOAUNAVPSAKIY-OMDPCWNMSA-N
MW919.36 g/mol
LogP11.78
Rot. Bonds15

About O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10R,10aR)-5-methoxy-8-oxo-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate

O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10R,10aR)-5-methoxy-8-oxo-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate (PubChem CID 24755232) has the molecular formula C53H62O6S3Si and a molecular weight of 919.36 g/mol. Its IUPAC name is O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10R,10aR)-5-methoxy-8-oxo-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10R,10aR)-5-methoxy-8-oxo-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate
PubChem CID24755232
Molecular FormulaC53H62O6S3Si
Molecular Weight919.36 g/mol
Exact Mass918.35
IUPAC NameO-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10R,10aR)-5-methoxy-8-oxo-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate
SMILESCO[C@H]1C[C@H]2[C@@H](O[C@H](c3ccccc3)[C@@H](c3ccccc3)O1)[C@H](Sc1ccccc1)CC(=O)[C@@H]2[C@H](CCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=S)SC
InChIInChI=1S/C53H62O6S3Si/c1-37(59-63(53(2,3)4,41-30-18-10-19-31-41)42-32-20-11-21-33-42)23-22-34-45(56-52(60)61-6)48-43-35-47(55-5)57-49(38-24-12-7-13-25-38)50(39-26-14-8-15-27-39)58-51(43)46(36-44(48)54)62-40-28-16-9-17-29-40/h7-21,24-33,37,43,45-51H,22-23,34-36H2,1-6H3/t37-,43+,45-,46+,47+,48+,49+,50+,51+/m0/s1
InChIKeyXIOAUNAVPSAKIY-OMDPCWNMSA-N
XLogP11.78
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.36
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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,10R,10aR)-5-methoxy-8-oxo-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-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,10R,10aR)-5-methoxy-8-oxo-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate?
The IUPAC name of O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10R,10aR)-5-methoxy-8-oxo-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate (CID 24755232) is O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10R,10aR)-5-methoxy-8-oxo-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10R,10aR)-5-methoxy-8-oxo-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10R,10aR)-5-methoxy-8-oxo-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate is CO[C@H]1C[C@H]2[C@@H](O[C@H](c3ccccc3)[C@@H](c3ccccc3)O1)[C@H](Sc1ccccc1)CC(=O)[C@@H]2[C@H](CCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=S)SC.
What is the InChIKey of O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10R,10aR)-5-methoxy-8-oxo-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate?
The InChIKey is XIOAUNAVPSAKIY-OMDPCWNMSA-N. The full InChI is InChI=1S/C53H62O6S3Si/c1-37(59-63(53(2,3)4,41-30-18-10-19-31-41)42-32-20-11-21-33-42)23-22-34-45(56-52(60)61-6)48-43-35-47(55-5)57-49(38-24-12-7-13-25-38)50(39-26-14-8-15-27-39)58-51(43)46(36-44(48)54)62-40-28-16-9-17-29-40/h7-21,24-33,37,43,45-51H,22-23,34-36H2,1-6H3/t37-,43+,45-,46+,47+,48+,49+,50+,51+/m0/s1.
What are the key properties of O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10R,10aR)-5-methoxy-8-oxo-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate?
O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10R,10aR)-5-methoxy-8-oxo-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate has a molecular weight of 919.36 g/mol, XLogP of 11.78, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10R,10aR)-5-methoxy-8-oxo-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate is sourced from PubChem (CID 24755232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).