tert-butyl (E,6R)-8-[(2S,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2E,6E,8S,9S)-8-hydroxy-9-[(2R,4S,5S,6R)-6-[(E)-3-[(1S,3S)-7-[(E)-2-iodoethenyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-4-(methoxymethoxy)-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate

C57H95IO11Si — CID 134942429

IUPACtert-butyl (E,6R)-8-[(2S,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2E,6E,8S,9S)-8-hydroxy-9-[(2R,4S,5S,6R)-6-[(E)-3-[(1S,3S)-7-[(E)-2-iodoethenyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-4-(methoxymethoxy)-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate
SMILESCOCO[C@H]1C[C@H]([C@@H](OC(C)C)[C@@H](O)/C=C/CC/C=C/C[C@H]2C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C(C)=C/[C@H](C)CCCCC(=O)OC(C)(C)C)O2)O[C@H](C/C=C/[C@@H]2O[C@H]3CC(OC3/C=C/I)C2C)[C@@H]1C
InChIInChI=1S/C57H95IO11Si/c1-38(2)63-55(52-35-49(62-37-61-13)41(5)45(66-52)27-23-28-46-42(6)50-36-51(65-46)47(67-50)32-33-58)44(59)26-20-18-16-17-19-25-43-30-31-48(69-70(14,15)57(10,11)12)54(64-43)40(4)34-39(3)24-21-22-29-53(60)68-56(7,8)9/h17,19-20,23,26,28,30-34,38-39,41-52,54-55,59H,16,18,21-22,24-25,27,29,35-37H2,1-15H3/b19-17+,26-20+,28-23+,33-32+,40-34+/t39-,41+,42?,43+,44+,45-,46+,47?,48+,49+,50?,51+,52-,54+,55+/m1/s1
InChIKeyZQMMNHQLWUNGNK-FVBAQBKJSA-N
MW1111.37 g/mol
LogP12.86
Rot. Bonds26

About tert-butyl (E,6R)-8-[(2S,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2E,6E,8S,9S)-8-hydroxy-9-[(2R,4S,5S,6R)-6-[(E)-3-[(1S,3S)-7-[(E)-2-iodoethenyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-4-(methoxymethoxy)-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate

tert-butyl (E,6R)-8-[(2S,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2E,6E,8S,9S)-8-hydroxy-9-[(2R,4S,5S,6R)-6-[(E)-3-[(1S,3S)-7-[(E)-2-iodoethenyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-4-(methoxymethoxy)-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate (PubChem CID 134942429) has the molecular formula C57H95IO11Si and a molecular weight of 1111.37 g/mol. Its IUPAC name is tert-butyl (E,6R)-8-[(2S,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2E,6E,8S,9S)-8-hydroxy-9-[(2R,4S,5S,6R)-6-[(E)-3-[(1S,3S)-7-[(E)-2-iodoethenyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-4-(methoxymethoxy)-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate.

Molecular Properties

Compound Nametert-butyl (E,6R)-8-[(2S,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2E,6E,8S,9S)-8-hydroxy-9-[(2R,4S,5S,6R)-6-[(E)-3-[(1S,3S)-7-[(E)-2-iodoethenyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-4-(methoxymethoxy)-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate
PubChem CID134942429
Molecular FormulaC57H95IO11Si
Molecular Weight1111.37 g/mol
Exact Mass1110.57
IUPAC Nametert-butyl (E,6R)-8-[(2S,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2E,6E,8S,9S)-8-hydroxy-9-[(2R,4S,5S,6R)-6-[(E)-3-[(1S,3S)-7-[(E)-2-iodoethenyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-4-(methoxymethoxy)-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate
SMILESCOCO[C@H]1C[C@H]([C@@H](OC(C)C)[C@@H](O)/C=C/CC/C=C/C[C@H]2C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C(C)=C/[C@H](C)CCCCC(=O)OC(C)(C)C)O2)O[C@H](C/C=C/[C@@H]2O[C@H]3CC(OC3/C=C/I)C2C)[C@@H]1C
InChIInChI=1S/C57H95IO11Si/c1-38(2)63-55(52-35-49(62-37-61-13)41(5)45(66-52)27-23-28-46-42(6)50-36-51(65-46)47(67-50)32-33-58)44(59)26-20-18-16-17-19-25-43-30-31-48(69-70(14,15)57(10,11)12)54(64-43)40(4)34-39(3)24-21-22-29-53(60)68-56(7,8)9/h17,19-20,23,26,28,30-34,38-39,41-52,54-55,59H,16,18,21-22,24-25,27,29,35-37H2,1-15H3/b19-17+,26-20+,28-23+,33-32+,40-34+/t39-,41+,42?,43+,44+,45-,46+,47?,48+,49+,50?,51+,52-,54+,55+/m1/s1
InChIKeyZQMMNHQLWUNGNK-FVBAQBKJSA-N
XLogP12.86
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.37
LogP ≤ 512.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (E,6R)-8-[(2S,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2E,6E,8S,9S)-8-hydroxy-9-[(2R,4S,5S,6R)-6-[(E)-3-[(1S,3S)-7-[(E)-2-iodoethenyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-4-(methoxymethoxy)-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,6R)-8-[(2S,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2E,6E,8S,9S)-8-hydroxy-9-[(2R,4S,5S,6R)-6-[(E)-3-[(1S,3S)-7-[(E)-2-iodoethenyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-4-(methoxymethoxy)-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate?
The IUPAC name of tert-butyl (E,6R)-8-[(2S,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2E,6E,8S,9S)-8-hydroxy-9-[(2R,4S,5S,6R)-6-[(E)-3-[(1S,3S)-7-[(E)-2-iodoethenyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-4-(methoxymethoxy)-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate (CID 134942429) is tert-butyl (E,6R)-8-[(2S,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2E,6E,8S,9S)-8-hydroxy-9-[(2R,4S,5S,6R)-6-[(E)-3-[(1S,3S)-7-[(E)-2-iodoethenyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-4-(methoxymethoxy)-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate.
What is the SMILES notation for tert-butyl (E,6R)-8-[(2S,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2E,6E,8S,9S)-8-hydroxy-9-[(2R,4S,5S,6R)-6-[(E)-3-[(1S,3S)-7-[(E)-2-iodoethenyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-4-(methoxymethoxy)-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate?
The canonical SMILES for tert-butyl (E,6R)-8-[(2S,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2E,6E,8S,9S)-8-hydroxy-9-[(2R,4S,5S,6R)-6-[(E)-3-[(1S,3S)-7-[(E)-2-iodoethenyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-4-(methoxymethoxy)-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate is COCO[C@H]1C[C@H]([C@@H](OC(C)C)[C@@H](O)/C=C/CC/C=C/C[C@H]2C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C(C)=C/[C@H](C)CCCCC(=O)OC(C)(C)C)O2)O[C@H](C/C=C/[C@@H]2O[C@H]3CC(OC3/C=C/I)C2C)[C@@H]1C.
What is the InChIKey of tert-butyl (E,6R)-8-[(2S,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2E,6E,8S,9S)-8-hydroxy-9-[(2R,4S,5S,6R)-6-[(E)-3-[(1S,3S)-7-[(E)-2-iodoethenyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-4-(methoxymethoxy)-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate?
The InChIKey is ZQMMNHQLWUNGNK-FVBAQBKJSA-N. The full InChI is InChI=1S/C57H95IO11Si/c1-38(2)63-55(52-35-49(62-37-61-13)41(5)45(66-52)27-23-28-46-42(6)50-36-51(65-46)47(67-50)32-33-58)44(59)26-20-18-16-17-19-25-43-30-31-48(69-70(14,15)57(10,11)12)54(64-43)40(4)34-39(3)24-21-22-29-53(60)68-56(7,8)9/h17,19-20,23,26,28,30-34,38-39,41-52,54-55,59H,16,18,21-22,24-25,27,29,35-37H2,1-15H3/b19-17+,26-20+,28-23+,33-32+,40-34+/t39-,41+,42?,43+,44+,45-,46+,47?,48+,49+,50?,51+,52-,54+,55+/m1/s1.
What are the key properties of tert-butyl (E,6R)-8-[(2S,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2E,6E,8S,9S)-8-hydroxy-9-[(2R,4S,5S,6R)-6-[(E)-3-[(1S,3S)-7-[(E)-2-iodoethenyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-4-(methoxymethoxy)-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate?
tert-butyl (E,6R)-8-[(2S,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2E,6E,8S,9S)-8-hydroxy-9-[(2R,4S,5S,6R)-6-[(E)-3-[(1S,3S)-7-[(E)-2-iodoethenyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-4-(methoxymethoxy)-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate has a molecular weight of 1111.37 g/mol, XLogP of 12.86, 26 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,6R)-8-[(2S,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2E,6E,8S,9S)-8-hydroxy-9-[(2R,4S,5S,6R)-6-[(E)-3-[(1S,3S)-7-[(E)-2-iodoethenyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-4-(methoxymethoxy)-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate is sourced from PubChem (CID 134942429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).