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-8-methyl-3-oxo-7-triethylsilyloxyundec-8-enoate

C43H82O8Si2 — CID 10887257

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-8-methyl-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)CC(=O)CC(=O)OC)O[Si](CC)(CC)CC)C1(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C43H82O8Si2/c1-18-22-23-24-36(50-52(16,17)41(8,9)10)26-25-31(5)39-42(11,12)40(49-43(13,14)48-39)33(7)27-32(6)37(51-53(19-2,20-3)21-4)29-34(44)28-35(45)30-38(46)47-15/h25,27,33-34,36-37,39-40,44H,18-24,26,28-30H2,1-17H3/b31-25+,32-27+/t33-,34-,36-,37+,39-,40+/m1/s1
InChIKeyZXRBYXQMDAHHSY-INWGPUDDSA-N
MW783.29 g/mol
LogP11.09
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-8-methyl-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-8-methyl-3-oxo-7-triethylsilyloxyundec-8-enoate (PubChem CID 10887257) has the molecular formula C43H82O8Si2 and a molecular weight of 783.29 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-8-methyl-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-8-methyl-3-oxo-7-triethylsilyloxyundec-8-enoate
PubChem CID10887257
Molecular FormulaC43H82O8Si2
Molecular Weight783.29 g/mol
Exact Mass782.55
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-8-methyl-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)CC(=O)CC(=O)OC)O[Si](CC)(CC)CC)C1(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C43H82O8Si2/c1-18-22-23-24-36(50-52(16,17)41(8,9)10)26-25-31(5)39-42(11,12)40(49-43(13,14)48-39)33(7)27-32(6)37(51-53(19-2,20-3)21-4)29-34(44)28-35(45)30-38(46)47-15/h25,27,33-34,36-37,39-40,44H,18-24,26,28-30H2,1-17H3/b31-25+,32-27+/t33-,34-,36-,37+,39-,40+/m1/s1
InChIKeyZXRBYXQMDAHHSY-INWGPUDDSA-N
XLogP11.09
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.29
LogP ≤ 511.09
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-8-methyl-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-8-methyl-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-8-methyl-3-oxo-7-triethylsilyloxyundec-8-enoate (CID 10887257) 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-8-methyl-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-8-methyl-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-8-methyl-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)CC(=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-8-methyl-3-oxo-7-triethylsilyloxyundec-8-enoate?
The InChIKey is ZXRBYXQMDAHHSY-INWGPUDDSA-N. The full InChI is InChI=1S/C43H82O8Si2/c1-18-22-23-24-36(50-52(16,17)41(8,9)10)26-25-31(5)39-42(11,12)40(49-43(13,14)48-39)33(7)27-32(6)37(51-53(19-2,20-3)21-4)29-34(44)28-35(45)30-38(46)47-15/h25,27,33-34,36-37,39-40,44H,18-24,26,28-30H2,1-17H3/b31-25+,32-27+/t33-,34-,36-,37+,39-,40+/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-8-methyl-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-8-methyl-3-oxo-7-triethylsilyloxyundec-8-enoate has a molecular weight of 783.29 g/mol, XLogP of 11.09, 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-8-methyl-3-oxo-7-triethylsilyloxyundec-8-enoate is sourced from PubChem (CID 10887257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).