(5S,7E)-2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-5-hydroxy-2-methyldec-9-en-3-one

C53H72O6Si2 — CID 14569031

IUPAC(5S,7E)-2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-5-hydroxy-2-methyldec-9-en-3-one
SMILESC=CC/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](O)CC(=O)C(C)(C)[C@@H]1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C53H72O6Si2/c1-12-25-41(34-36-56-60(50(2,3)4,44-26-17-13-18-27-44)45-28-19-14-20-29-45)38-42(54)39-48(55)52(8,9)49-40-43(58-53(10,11)59-49)35-37-57-61(51(5,6)7,46-30-21-15-22-31-46)47-32-23-16-24-33-47/h12-24,26-34,42-43,49,54H,1,25,35-40H2,2-11H3/b41-34+/t42-,43+,49-/m0/s1
InChIKeyHTQSATKDOJLIPP-DYJHTZDXSA-N
MW861.33 g/mol
LogP9.68
Rot. Bonds19

About (5S,7E)-2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-5-hydroxy-2-methyldec-9-en-3-one

(5S,7E)-2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-5-hydroxy-2-methyldec-9-en-3-one (PubChem CID 14569031) has the molecular formula C53H72O6Si2 and a molecular weight of 861.33 g/mol. Its IUPAC name is (5S,7E)-2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-5-hydroxy-2-methyldec-9-en-3-one.

Molecular Properties

Compound Name(5S,7E)-2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-5-hydroxy-2-methyldec-9-en-3-one
PubChem CID14569031
Molecular FormulaC53H72O6Si2
Molecular Weight861.33 g/mol
Exact Mass860.49
IUPAC Name(5S,7E)-2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-5-hydroxy-2-methyldec-9-en-3-one
SMILESC=CC/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](O)CC(=O)C(C)(C)[C@@H]1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C53H72O6Si2/c1-12-25-41(34-36-56-60(50(2,3)4,44-26-17-13-18-27-44)45-28-19-14-20-29-45)38-42(54)39-48(55)52(8,9)49-40-43(58-53(10,11)59-49)35-37-57-61(51(5,6)7,46-30-21-15-22-31-46)47-32-23-16-24-33-47/h12-24,26-34,42-43,49,54H,1,25,35-40H2,2-11H3/b41-34+/t42-,43+,49-/m0/s1
InChIKeyHTQSATKDOJLIPP-DYJHTZDXSA-N
XLogP9.68
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.33
LogP ≤ 59.68
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'}

Analyze (5S,7E)-2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-5-hydroxy-2-methyldec-9-en-3-one with MolForge

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Related Compounds

[(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-formyloxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
CID 11974177
3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one
CID 14569029
[(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-(hydroxymethyl)oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
CID 101414688
(3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
CID 10721159
(2R,3R,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2-(2-phenylethyl)-6-prop-2-enyloxan-4-one
CID 11466657
(5R,7E,9R,11S,12S,13E,15S,17S)-17-[tert-butyl(diphenyl)silyl]oxy-1,9,11-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-dien-3-one
CID 15606009
[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-[(2S)-2-hydroxy-4-(trimethylsilylmethyl)pent-4-enyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
CID 51355124
(3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid
CID 53392550
(4S,6S)-6-((S)-4-(Benzyloxy)-2-((tert-butyldiphenylsilyl)oxy)butyl)-4-hydroxy-3,3-dimethyltetrahydro-2H-pyran-2-one
CID 53392636
(R)-4-((2R,4S,6S)-4-((tert-Butyldimethylsilyl)oxy)-5,5-dimethyl-6-((S)-2-((triethylsilyl)oxy)-4-((trimethylsilyl)methyl)pent-4-en-1-yl)tetrahydro-2H-pyran-2-yl)-3-((tert-butyldiphenylsilyl)oxy)butanoic acid
CID 57327136
(R)-Ethyl 4-((2S,6S)-6-((S)-4-(benzyloxy)-2-((tert-butyldiphenylsilyl)oxy)butyl)-3,3-dimethyltetrahydro-2H-pyran-2-yl)-3-hydroxybutanoate
CID 57327157
(R)-4-((2S,4S,6S)-4-Acetoxy-6-methoxy-5,5-dimethyl-6-((S)-2-((triethylsilyl)oxy)-4-((trimethylsilyl)methyl)pent-4-en-1-yl)tetrahydro-2H-pyran-2-yl)-3-((tert-butyldiphenylsilyl)oxy)butanoic acid
CID 57327158

Frequently Asked Questions

What is the IUPAC name of (5S,7E)-2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-5-hydroxy-2-methyldec-9-en-3-one?
The IUPAC name of (5S,7E)-2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-5-hydroxy-2-methyldec-9-en-3-one (CID 14569031) is (5S,7E)-2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-5-hydroxy-2-methyldec-9-en-3-one.
What is the SMILES notation for (5S,7E)-2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-5-hydroxy-2-methyldec-9-en-3-one?
The canonical SMILES for (5S,7E)-2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-5-hydroxy-2-methyldec-9-en-3-one is C=CC/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](O)CC(=O)C(C)(C)[C@@H]1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1.
What is the InChIKey of (5S,7E)-2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-5-hydroxy-2-methyldec-9-en-3-one?
The InChIKey is HTQSATKDOJLIPP-DYJHTZDXSA-N. The full InChI is InChI=1S/C53H72O6Si2/c1-12-25-41(34-36-56-60(50(2,3)4,44-26-17-13-18-27-44)45-28-19-14-20-29-45)38-42(54)39-48(55)52(8,9)49-40-43(58-53(10,11)59-49)35-37-57-61(51(5,6)7,46-30-21-15-22-31-46)47-32-23-16-24-33-47/h12-24,26-34,42-43,49,54H,1,25,35-40H2,2-11H3/b41-34+/t42-,43+,49-/m0/s1.
What are the key properties of (5S,7E)-2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-5-hydroxy-2-methyldec-9-en-3-one?
(5S,7E)-2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-5-hydroxy-2-methyldec-9-en-3-one has a molecular weight of 861.33 g/mol, XLogP of 9.68, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7E)-2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-5-hydroxy-2-methyldec-9-en-3-one is sourced from PubChem (CID 14569031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).