(5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-1-phenylsulfanyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one

C40H54O5SSi — CID 177384277

IUPAC(5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-1-phenylsulfanyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one
SMILESC[C@H]1OC(C)(C)O[C@@H]1C[C@@H](O)C/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=O)C(C)(C)CSc1ccccc1
InChIInChI=1S/C40H54O5SSi/c1-30-36(45-40(7,8)44-30)28-32(41)26-31(27-37(42)39(5,6)29-46-33-18-12-9-13-19-33)24-25-43-47(38(2,3)4,34-20-14-10-15-21-34)35-22-16-11-17-23-35/h9-24,30,32,36,41H,25-29H2,1-8H3/b31-24+/t30-,32+,36-/m1/s1
InChIKeyFUYZGWKFHFTHAV-GSEGNHDQSA-N
MW675.02 g/mol
LogP7.95
Rot. Bonds15

About (5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-1-phenylsulfanyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one

(5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-1-phenylsulfanyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one (PubChem CID 177384277) has the molecular formula C40H54O5SSi and a molecular weight of 675.02 g/mol. Its IUPAC name is (5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-1-phenylsulfanyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one.

Molecular Properties

Compound Name(5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-1-phenylsulfanyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one
PubChem CID177384277
Molecular FormulaC40H54O5SSi
Molecular Weight675.02 g/mol
Exact Mass674.35
IUPAC Name(5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-1-phenylsulfanyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one
SMILESC[C@H]1OC(C)(C)O[C@@H]1C[C@@H](O)C/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=O)C(C)(C)CSc1ccccc1
InChIInChI=1S/C40H54O5SSi/c1-30-36(45-40(7,8)44-30)28-32(41)26-31(27-37(42)39(5,6)29-46-33-18-12-9-13-19-33)24-25-43-47(38(2,3)4,34-20-14-10-15-21-34)35-22-16-11-17-23-35/h9-24,30,32,36,41H,25-29H2,1-8H3/b31-24+/t30-,32+,36-/m1/s1
InChIKeyFUYZGWKFHFTHAV-GSEGNHDQSA-N
XLogP7.95
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.02
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-9-(2-methoxyethoxymethoxy)-2,2-dimethyl-1-phenylsulfanylnonan-3-one
CID 10508729
(E)-7-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one
CID 10530635
(2R,4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-3-hydroxy-5-methoxyoxolan-2-yl]-4-methylpentan-3-one
CID 11343305
(2S,4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-3-hydroxy-5-methoxyoxolan-2-yl]-4-methylpentan-3-one
CID 11764246
(4S,5E,7S)-1-(benzenesulfonyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-(2-trimethylsilylethoxymethoxy)octan-3-one
CID 11768065
(4R)-1-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-hydroxy-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-one
CID 11966686
(4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-3-hydroxy-5-methoxyoxolan-2-yl]-4-methylpentan-3-one
CID 101118183

Frequently Asked Questions

What is the IUPAC name of (5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-1-phenylsulfanyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one?
The IUPAC name of (5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-1-phenylsulfanyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one (CID 177384277) is (5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-1-phenylsulfanyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one.
What is the SMILES notation for (5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-1-phenylsulfanyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one?
The canonical SMILES for (5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-1-phenylsulfanyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one is C[C@H]1OC(C)(C)O[C@@H]1C[C@@H](O)C/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=O)C(C)(C)CSc1ccccc1.
What is the InChIKey of (5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-1-phenylsulfanyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one?
The InChIKey is FUYZGWKFHFTHAV-GSEGNHDQSA-N. The full InChI is InChI=1S/C40H54O5SSi/c1-30-36(45-40(7,8)44-30)28-32(41)26-31(27-37(42)39(5,6)29-46-33-18-12-9-13-19-33)24-25-43-47(38(2,3)4,34-20-14-10-15-21-34)35-22-16-11-17-23-35/h9-24,30,32,36,41H,25-29H2,1-8H3/b31-24+/t30-,32+,36-/m1/s1.
What are the key properties of (5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-1-phenylsulfanyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one?
(5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-1-phenylsulfanyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one has a molecular weight of 675.02 g/mol, XLogP of 7.95, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-1-phenylsulfanyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one is sourced from PubChem (CID 177384277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).