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)-4-(methoxymethoxy)-6-[(E)-3-[(1S,3S)-7-[(1E,3Z,5Z)-7-methoxy-7-oxohepta-1,3,5-trienyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate

C63H102O13Si — CID 134942343

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)-4-(methoxymethoxy)-6-[(E)-3-[(1S,3S)-7-[(1E,3Z,5Z)-7-methoxy-7-oxohepta-1,3,5-trienyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-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/C=C\C=C/C(=O)OC)C2C)[C@@H]1C
InChIInChI=1S/C63H102O13Si/c1-43(2)70-61(57-40-54(69-42-67-13)46(5)50(73-57)33-28-34-51-47(6)55-41-56(72-51)52(74-55)32-24-20-21-25-35-58(65)68-14)49(64)31-23-19-17-18-22-30-48-37-38-53(76-77(15,16)63(10,11)12)60(71-48)45(4)39-44(3)29-26-27-36-59(66)75-62(7,8)9/h18,20-25,28,31-32,34-35,37-39,43-44,46-57,60-61,64H,17,19,26-27,29-30,33,36,40-42H2,1-16H3/b21-20-,22-18+,31-23+,32-24+,34-28+,35-25-,45-39+/t44-,46+,47?,48+,49+,50-,51+,52?,53+,54+,55?,56+,57-,60+,61+/m1/s1
InChIKeyURRXZDAZOAPCSI-XGWVSQQZSA-N
MW1095.58 g/mol
LogP12.75
Rot. Bonds29

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)-4-(methoxymethoxy)-6-[(E)-3-[(1S,3S)-7-[(1E,3Z,5Z)-7-methoxy-7-oxohepta-1,3,5-trienyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-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)-4-(methoxymethoxy)-6-[(E)-3-[(1S,3S)-7-[(1E,3Z,5Z)-7-methoxy-7-oxohepta-1,3,5-trienyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate (PubChem CID 134942343) has the molecular formula C63H102O13Si and a molecular weight of 1095.58 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)-4-(methoxymethoxy)-6-[(E)-3-[(1S,3S)-7-[(1E,3Z,5Z)-7-methoxy-7-oxohepta-1,3,5-trienyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-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)-4-(methoxymethoxy)-6-[(E)-3-[(1S,3S)-7-[(1E,3Z,5Z)-7-methoxy-7-oxohepta-1,3,5-trienyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate
PubChem CID134942343
Molecular FormulaC63H102O13Si
Molecular Weight1095.58 g/mol
Exact Mass1094.71
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)-4-(methoxymethoxy)-6-[(E)-3-[(1S,3S)-7-[(1E,3Z,5Z)-7-methoxy-7-oxohepta-1,3,5-trienyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-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/C=C\C=C/C(=O)OC)C2C)[C@@H]1C
InChIInChI=1S/C63H102O13Si/c1-43(2)70-61(57-40-54(69-42-67-13)46(5)50(73-57)33-28-34-51-47(6)55-41-56(72-51)52(74-55)32-24-20-21-25-35-58(65)68-14)49(64)31-23-19-17-18-22-30-48-37-38-53(76-77(15,16)63(10,11)12)60(71-48)45(4)39-44(3)29-26-27-36-59(66)75-62(7,8)9/h18,20-25,28,31-32,34-35,37-39,43-44,46-57,60-61,64H,17,19,26-27,29-30,33,36,40-42H2,1-16H3/b21-20-,22-18+,31-23+,32-24+,34-28+,35-25-,45-39+/t44-,46+,47?,48+,49+,50-,51+,52?,53+,54+,55?,56+,57-,60+,61+/m1/s1
InChIKeyURRXZDAZOAPCSI-XGWVSQQZSA-N
XLogP12.75
TPSA146.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.58
LogP ≤ 512.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-4-(methoxymethoxy)-6-[(E)-3-[(1S,3S)-7-[(1E,3Z,5Z)-7-methoxy-7-oxohepta-1,3,5-trienyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-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)-4-(methoxymethoxy)-6-[(E)-3-[(1S,3S)-7-[(1E,3Z,5Z)-7-methoxy-7-oxohepta-1,3,5-trienyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-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)-4-(methoxymethoxy)-6-[(E)-3-[(1S,3S)-7-[(1E,3Z,5Z)-7-methoxy-7-oxohepta-1,3,5-trienyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-5-methyloxan-2-yl]-9-propan-2-yloxynona-2,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate (CID 134942343) 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)-4-(methoxymethoxy)-6-[(E)-3-[(1S,3S)-7-[(1E,3Z,5Z)-7-methoxy-7-oxohepta-1,3,5-trienyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-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)-4-(methoxymethoxy)-6-[(E)-3-[(1S,3S)-7-[(1E,3Z,5Z)-7-methoxy-7-oxohepta-1,3,5-trienyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-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)-4-(methoxymethoxy)-6-[(E)-3-[(1S,3S)-7-[(1E,3Z,5Z)-7-methoxy-7-oxohepta-1,3,5-trienyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-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/C=C\C=C/C(=O)OC)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)-4-(methoxymethoxy)-6-[(E)-3-[(1S,3S)-7-[(1E,3Z,5Z)-7-methoxy-7-oxohepta-1,3,5-trienyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-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 URRXZDAZOAPCSI-XGWVSQQZSA-N. The full InChI is InChI=1S/C63H102O13Si/c1-43(2)70-61(57-40-54(69-42-67-13)46(5)50(73-57)33-28-34-51-47(6)55-41-56(72-51)52(74-55)32-24-20-21-25-35-58(65)68-14)49(64)31-23-19-17-18-22-30-48-37-38-53(76-77(15,16)63(10,11)12)60(71-48)45(4)39-44(3)29-26-27-36-59(66)75-62(7,8)9/h18,20-25,28,31-32,34-35,37-39,43-44,46-57,60-61,64H,17,19,26-27,29-30,33,36,40-42H2,1-16H3/b21-20-,22-18+,31-23+,32-24+,34-28+,35-25-,45-39+/t44-,46+,47?,48+,49+,50-,51+,52?,53+,54+,55?,56+,57-,60+,61+/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)-4-(methoxymethoxy)-6-[(E)-3-[(1S,3S)-7-[(1E,3Z,5Z)-7-methoxy-7-oxohepta-1,3,5-trienyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-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)-4-(methoxymethoxy)-6-[(E)-3-[(1S,3S)-7-[(1E,3Z,5Z)-7-methoxy-7-oxohepta-1,3,5-trienyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-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 1095.58 g/mol, XLogP of 12.75, 29 rotatable bonds, 1 hydrogen bond donors, and 13 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)-4-(methoxymethoxy)-6-[(E)-3-[(1S,3S)-7-[(1E,3Z,5Z)-7-methoxy-7-oxohepta-1,3,5-trienyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-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 134942343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).