methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R,6R,7S)-7-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,6R,7R,8R)-7-methoxy-6,8-dimethyl-5-oxo-10-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-2-methoxy-3-methyl-4-oxooctyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate

C65H122O12Si3 — CID 10796367

IUPACmethyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R,6R,7S)-7-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,6R,7R,8R)-7-methoxy-6,8-dimethyl-5-oxo-10-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-2-methoxy-3-methyl-4-oxooctyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate
SMILESCOC(=O)/C=C/C(C)=C/C[C@@H](C[C@@H]1C=CC[C@@H](C[C@H](OC)[C@@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]([C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C65H122O12Si3/c1-42(2)79(43(3)4,44(5)6)73-38-37-47(9)60(72-25)49(11)55(66)35-33-46(8)61-51(13)62(77-80(76-61,64(17,18)19)65(20,21)22)50(12)57(68)41-56(67)48(10)58(70-23)40-53-30-28-29-52(74-53)39-54(75-78(26,27)63(14,15)16)34-31-45(7)32-36-59(69)71-24/h28-29,31-32,36,42-44,46-54,57-58,60-62,68H,30,33-35,37-41H2,1-27H3/b36-32+,45-31+/t46-,47+,48-,49-,50-,51-,52-,53-,54-,57+,58-,60+,61-,62-/m0/s1
InChIKeyHAIBSCOXHXXBOV-WDMCARLPSA-N
MW1179.94 g/mol
LogP15.86
Rot. Bonds32

About methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R,6R,7S)-7-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,6R,7R,8R)-7-methoxy-6,8-dimethyl-5-oxo-10-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-2-methoxy-3-methyl-4-oxooctyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate

methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R,6R,7S)-7-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,6R,7R,8R)-7-methoxy-6,8-dimethyl-5-oxo-10-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-2-methoxy-3-methyl-4-oxooctyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate (PubChem CID 10796367) has the molecular formula C65H122O12Si3 and a molecular weight of 1179.94 g/mol. Its IUPAC name is methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R,6R,7S)-7-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,6R,7R,8R)-7-methoxy-6,8-dimethyl-5-oxo-10-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-2-methoxy-3-methyl-4-oxooctyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R,6R,7S)-7-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,6R,7R,8R)-7-methoxy-6,8-dimethyl-5-oxo-10-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-2-methoxy-3-methyl-4-oxooctyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate
PubChem CID10796367
Molecular FormulaC65H122O12Si3
Molecular Weight1179.94 g/mol
Exact Mass1178.82
IUPAC Namemethyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R,6R,7S)-7-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,6R,7R,8R)-7-methoxy-6,8-dimethyl-5-oxo-10-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-2-methoxy-3-methyl-4-oxooctyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate
SMILESCOC(=O)/C=C/C(C)=C/C[C@@H](C[C@@H]1C=CC[C@@H](C[C@H](OC)[C@@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]([C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C65H122O12Si3/c1-42(2)79(43(3)4,44(5)6)73-38-37-47(9)60(72-25)49(11)55(66)35-33-46(8)61-51(13)62(77-80(76-61,64(17,18)19)65(20,21)22)50(12)57(68)41-56(67)48(10)58(70-23)40-53-30-28-29-52(74-53)39-54(75-78(26,27)63(14,15)16)34-31-45(7)32-36-59(69)71-24/h28-29,31-32,36,42-44,46-54,57-58,60-62,68H,30,33-35,37-41H2,1-27H3/b36-32+,45-31+/t46-,47+,48-,49-,50-,51-,52-,53-,54-,57+,58-,60+,61-,62-/m0/s1
InChIKeyHAIBSCOXHXXBOV-WDMCARLPSA-N
XLogP15.86
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.94
LogP ≤ 515.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R,6R,7S)-7-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,6R,7R,8R)-7-methoxy-6,8-dimethyl-5-oxo-10-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-2-methoxy-3-methyl-4-oxooctyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R,6R,7S)-7-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,6R,7R,8R)-7-methoxy-6,8-dimethyl-5-oxo-10-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-2-methoxy-3-methyl-4-oxooctyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate?
The IUPAC name of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R,6R,7S)-7-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,6R,7R,8R)-7-methoxy-6,8-dimethyl-5-oxo-10-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-2-methoxy-3-methyl-4-oxooctyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate (CID 10796367) is methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R,6R,7S)-7-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,6R,7R,8R)-7-methoxy-6,8-dimethyl-5-oxo-10-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-2-methoxy-3-methyl-4-oxooctyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R,6R,7S)-7-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,6R,7R,8R)-7-methoxy-6,8-dimethyl-5-oxo-10-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-2-methoxy-3-methyl-4-oxooctyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R,6R,7S)-7-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,6R,7R,8R)-7-methoxy-6,8-dimethyl-5-oxo-10-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-2-methoxy-3-methyl-4-oxooctyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate is COC(=O)/C=C/C(C)=C/C[C@@H](C[C@@H]1C=CC[C@@H](C[C@H](OC)[C@@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]([C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2C)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R,6R,7S)-7-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,6R,7R,8R)-7-methoxy-6,8-dimethyl-5-oxo-10-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-2-methoxy-3-methyl-4-oxooctyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate?
The InChIKey is HAIBSCOXHXXBOV-WDMCARLPSA-N. The full InChI is InChI=1S/C65H122O12Si3/c1-42(2)79(43(3)4,44(5)6)73-38-37-47(9)60(72-25)49(11)55(66)35-33-46(8)61-51(13)62(77-80(76-61,64(17,18)19)65(20,21)22)50(12)57(68)41-56(67)48(10)58(70-23)40-53-30-28-29-52(74-53)39-54(75-78(26,27)63(14,15)16)34-31-45(7)32-36-59(69)71-24/h28-29,31-32,36,42-44,46-54,57-58,60-62,68H,30,33-35,37-41H2,1-27H3/b36-32+,45-31+/t46-,47+,48-,49-,50-,51-,52-,53-,54-,57+,58-,60+,61-,62-/m0/s1.
What are the key properties of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R,6R,7S)-7-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,6R,7R,8R)-7-methoxy-6,8-dimethyl-5-oxo-10-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-2-methoxy-3-methyl-4-oxooctyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate?
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R,6R,7S)-7-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,6R,7R,8R)-7-methoxy-6,8-dimethyl-5-oxo-10-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-2-methoxy-3-methyl-4-oxooctyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate has a molecular weight of 1179.94 g/mol, XLogP of 15.86, 32 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R,6R,7S)-7-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,6R,7R,8R)-7-methoxy-6,8-dimethyl-5-oxo-10-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-2-methoxy-3-methyl-4-oxooctyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate is sourced from PubChem (CID 10796367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).