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

C51H60O5SSi — CID 24755233

IUPAC(2R,3R,5R,6aR,7R,10R,10aR)-7-[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-5-methoxy-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-8-one
SMILESCO[C@H]1C[C@H]2[C@@H](O[C@H](c3ccccc3)[C@@H](c3ccccc3)O1)[C@H](Sc1ccccc1)CC(=O)[C@@H]2CCCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C51H60O5SSi/c1-37(56-58(51(2,3)4,41-30-17-9-18-31-41)42-32-19-10-20-33-42)23-21-22-34-43-44-35-47(53-5)54-48(38-24-11-6-12-25-38)49(39-26-13-7-14-27-39)55-50(44)46(36-45(43)52)57-40-28-15-8-16-29-40/h6-20,24-33,37,43-44,46-50H,21-23,34-36H2,1-5H3/t37-,43+,44+,46+,47+,48+,49+,50+/m0/s1
InChIKeyWNSKMHQOIIKTIW-SGMZOMBISA-N
MW813.19 g/mol
LogP11.14
Rot. Bonds14

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

(2R,3R,5R,6aR,7R,10R,10aR)-7-[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-5-methoxy-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-8-one (PubChem CID 24755233) has the molecular formula C51H60O5SSi and a molecular weight of 813.19 g/mol. Its IUPAC name is (2R,3R,5R,6aR,7R,10R,10aR)-7-[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-5-methoxy-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-8-one.

Molecular Properties

Compound Name(2R,3R,5R,6aR,7R,10R,10aR)-7-[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-5-methoxy-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-8-one
PubChem CID24755233
Molecular FormulaC51H60O5SSi
Molecular Weight813.19 g/mol
Exact Mass812.39
IUPAC Name(2R,3R,5R,6aR,7R,10R,10aR)-7-[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-5-methoxy-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-8-one
SMILESCO[C@H]1C[C@H]2[C@@H](O[C@H](c3ccccc3)[C@@H](c3ccccc3)O1)[C@H](Sc1ccccc1)CC(=O)[C@@H]2CCCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C51H60O5SSi/c1-37(56-58(51(2,3)4,41-30-17-9-18-31-41)42-32-19-10-20-33-42)23-21-22-34-43-44-35-47(53-5)54-48(38-24-11-6-12-25-38)49(39-26-13-7-14-27-39)55-50(44)46(36-45(43)52)57-40-28-15-8-16-29-40/h6-20,24-33,37,43-44,46-50H,21-23,34-36H2,1-5H3/t37-,43+,44+,46+,47+,48+,49+,50+/m0/s1
InChIKeyWNSKMHQOIIKTIW-SGMZOMBISA-N
XLogP11.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.19
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one
CID 11378213
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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R,6aR,7R,10R,10aR)-7-[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-5-methoxy-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-8-one?
The IUPAC name of (2R,3R,5R,6aR,7R,10R,10aR)-7-[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-5-methoxy-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-8-one (CID 24755233) is (2R,3R,5R,6aR,7R,10R,10aR)-7-[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-5-methoxy-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-8-one.
What is the SMILES notation for (2R,3R,5R,6aR,7R,10R,10aR)-7-[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-5-methoxy-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-8-one?
The canonical SMILES for (2R,3R,5R,6aR,7R,10R,10aR)-7-[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-5-methoxy-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-8-one 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]2CCCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2R,3R,5R,6aR,7R,10R,10aR)-7-[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-5-methoxy-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-8-one?
The InChIKey is WNSKMHQOIIKTIW-SGMZOMBISA-N. The full InChI is InChI=1S/C51H60O5SSi/c1-37(56-58(51(2,3)4,41-30-17-9-18-31-41)42-32-19-10-20-33-42)23-21-22-34-43-44-35-47(53-5)54-48(38-24-11-6-12-25-38)49(39-26-13-7-14-27-39)55-50(44)46(36-45(43)52)57-40-28-15-8-16-29-40/h6-20,24-33,37,43-44,46-50H,21-23,34-36H2,1-5H3/t37-,43+,44+,46+,47+,48+,49+,50+/m0/s1.
What are the key properties of (2R,3R,5R,6aR,7R,10R,10aR)-7-[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-5-methoxy-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-8-one?
(2R,3R,5R,6aR,7R,10R,10aR)-7-[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-5-methoxy-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-8-one has a molecular weight of 813.19 g/mol, XLogP of 11.14, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R,6aR,7R,10R,10aR)-7-[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-5-methoxy-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-8-one is sourced from PubChem (CID 24755233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).