methyl (E,5S,7S,10R)-10-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-5-hydroxy-4,8-dimethyl-3-oxo-7-triethylsilyloxyundec-8-enoate

C44H84O8Si2 — CID 100930823

IUPACmethyl (E,5S,7S,10R)-10-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-5-hydroxy-4,8-dimethyl-3-oxo-7-triethylsilyloxyundec-8-enoate
SMILESCCCCC[C@H](C/C=C(\C)[C@H]1OC(C)(C)O[C@@H]([C@H](C)/C=C(\C)[C@H](C[C@H](O)C(C)C(=O)CC(=O)OC)O[Si](CC)(CC)CC)C1(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C44H84O8Si2/c1-19-23-24-25-35(51-53(17,18)42(9,10)11)27-26-31(5)40-43(12,13)41(50-44(14,15)49-40)33(7)28-32(6)38(52-54(20-2,21-3)22-4)29-36(45)34(8)37(46)30-39(47)48-16/h26,28,33-36,38,40-41,45H,19-25,27,29-30H2,1-18H3/b31-26+,32-28+/t33-,34?,35-,36+,38+,40-,41+/m1/s1
InChIKeyGKYMHHAKEQIFME-AFEPTXARSA-N
MW797.32 g/mol
LogP11.33
Rot. Bonds23

About methyl (E,5S,7S,10R)-10-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-5-hydroxy-4,8-dimethyl-3-oxo-7-triethylsilyloxyundec-8-enoate

methyl (E,5S,7S,10R)-10-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-5-hydroxy-4,8-dimethyl-3-oxo-7-triethylsilyloxyundec-8-enoate (PubChem CID 100930823) has the molecular formula C44H84O8Si2 and a molecular weight of 797.32 g/mol. Its IUPAC name is methyl (E,5S,7S,10R)-10-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-5-hydroxy-4,8-dimethyl-3-oxo-7-triethylsilyloxyundec-8-enoate.

Molecular Properties

Compound Namemethyl (E,5S,7S,10R)-10-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-5-hydroxy-4,8-dimethyl-3-oxo-7-triethylsilyloxyundec-8-enoate
PubChem CID100930823
Molecular FormulaC44H84O8Si2
Molecular Weight797.32 g/mol
Exact Mass796.57
IUPAC Namemethyl (E,5S,7S,10R)-10-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-5-hydroxy-4,8-dimethyl-3-oxo-7-triethylsilyloxyundec-8-enoate
SMILESCCCCC[C@H](C/C=C(\C)[C@H]1OC(C)(C)O[C@@H]([C@H](C)/C=C(\C)[C@H](C[C@H](O)C(C)C(=O)CC(=O)OC)O[Si](CC)(CC)CC)C1(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C44H84O8Si2/c1-19-23-24-25-35(51-53(17,18)42(9,10)11)27-26-31(5)40-43(12,13)41(50-44(14,15)49-40)33(7)28-32(6)38(52-54(20-2,21-3)22-4)29-36(45)34(8)37(46)30-39(47)48-16/h26,28,33-36,38,40-41,45H,19-25,27,29-30H2,1-18H3/b31-26+,32-28+/t33-,34?,35-,36+,38+,40-,41+/m1/s1
InChIKeyGKYMHHAKEQIFME-AFEPTXARSA-N
XLogP11.33
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.32
LogP ≤ 511.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (E,5S,7S,10R)-10-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-5-hydroxy-4,8-dimethyl-3-oxo-7-triethylsilyloxyundec-8-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,7S,10R)-10-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-5-hydroxy-4,8-dimethyl-3-oxo-7-triethylsilyloxyundec-8-enoate?
The IUPAC name of methyl (E,5S,7S,10R)-10-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-5-hydroxy-4,8-dimethyl-3-oxo-7-triethylsilyloxyundec-8-enoate (CID 100930823) is methyl (E,5S,7S,10R)-10-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-5-hydroxy-4,8-dimethyl-3-oxo-7-triethylsilyloxyundec-8-enoate.
What is the SMILES notation for methyl (E,5S,7S,10R)-10-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-5-hydroxy-4,8-dimethyl-3-oxo-7-triethylsilyloxyundec-8-enoate?
The canonical SMILES for methyl (E,5S,7S,10R)-10-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-5-hydroxy-4,8-dimethyl-3-oxo-7-triethylsilyloxyundec-8-enoate is CCCCC[C@H](C/C=C(\C)[C@H]1OC(C)(C)O[C@@H]([C@H](C)/C=C(\C)[C@H](C[C@H](O)C(C)C(=O)CC(=O)OC)O[Si](CC)(CC)CC)C1(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,5S,7S,10R)-10-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-5-hydroxy-4,8-dimethyl-3-oxo-7-triethylsilyloxyundec-8-enoate?
The InChIKey is GKYMHHAKEQIFME-AFEPTXARSA-N. The full InChI is InChI=1S/C44H84O8Si2/c1-19-23-24-25-35(51-53(17,18)42(9,10)11)27-26-31(5)40-43(12,13)41(50-44(14,15)49-40)33(7)28-32(6)38(52-54(20-2,21-3)22-4)29-36(45)34(8)37(46)30-39(47)48-16/h26,28,33-36,38,40-41,45H,19-25,27,29-30H2,1-18H3/b31-26+,32-28+/t33-,34?,35-,36+,38+,40-,41+/m1/s1.
What are the key properties of methyl (E,5S,7S,10R)-10-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-5-hydroxy-4,8-dimethyl-3-oxo-7-triethylsilyloxyundec-8-enoate?
methyl (E,5S,7S,10R)-10-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-5-hydroxy-4,8-dimethyl-3-oxo-7-triethylsilyloxyundec-8-enoate has a molecular weight of 797.32 g/mol, XLogP of 11.33, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,7S,10R)-10-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-5-hydroxy-4,8-dimethyl-3-oxo-7-triethylsilyloxyundec-8-enoate is sourced from PubChem (CID 100930823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).