methyl (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7R,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-3-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetate

C65H104O14S2Si2 — CID 25172712

IUPACmethyl (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7R,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-3-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetate
SMILESCC[C@H](/C=C(/C)[C@@H](C[C@H](C[C@H](OCOC)C(C)(C)C1([C@H](O)[C@@H](C[C@@H]2C[C@H]([C@H](OCOCC[Si](C)(C)C)C(=O)OC)OC(C)(C)O2)OC)SCCCS1)OC)OCc1ccc(OC)cc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C65H104O14S2Si2/c1-18-48(44-77-83(62(3,4)5,53-26-21-19-22-27-53)54-28-23-20-24-29-54)38-47(2)55(74-43-49-30-32-50(69-11)33-31-49)39-51(70-12)42-58(75-45-68-10)63(6,7)65(80-35-25-36-81-65)60(66)57(71-13)41-52-40-56(79-64(8,9)78-52)59(61(67)72-14)76-46-73-34-37-82(15,16)17/h19-24,26-33,38,48,51-52,55-60,66H,18,25,34-37,39-46H2,1-17H3/b47-38-/t48-,51-,52+,55-,56-,57-,58+,59+,60-/m1/s1
InChIKeyAWDZGHFJYNBYMX-ISHLIERCSA-N
MW1229.84 g/mol
LogP12.05
Rot. Bonds35

About methyl (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7R,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-3-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetate

methyl (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7R,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-3-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetate (PubChem CID 25172712) has the molecular formula C65H104O14S2Si2 and a molecular weight of 1229.84 g/mol. Its IUPAC name is methyl (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7R,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-3-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7R,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-3-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetate
PubChem CID25172712
Molecular FormulaC65H104O14S2Si2
Molecular Weight1229.84 g/mol
Exact Mass1228.64
IUPAC Namemethyl (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7R,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-3-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetate
SMILESCC[C@H](/C=C(/C)[C@@H](C[C@H](C[C@H](OCOC)C(C)(C)C1([C@H](O)[C@@H](C[C@@H]2C[C@H]([C@H](OCOCC[Si](C)(C)C)C(=O)OC)OC(C)(C)O2)OC)SCCCS1)OC)OCc1ccc(OC)cc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C65H104O14S2Si2/c1-18-48(44-77-83(62(3,4)5,53-26-21-19-22-27-53)54-28-23-20-24-29-54)38-47(2)55(74-43-49-30-32-50(69-11)33-31-49)39-51(70-12)42-58(75-45-68-10)63(6,7)65(80-35-25-36-81-65)60(66)57(71-13)41-52-40-56(79-64(8,9)78-52)59(61(67)72-14)76-46-73-34-37-82(15,16)17/h19-24,26-33,38,48,51-52,55-60,66H,18,25,34-37,39-46H2,1-17H3/b47-38-/t48-,51-,52+,55-,56-,57-,58+,59+,60-/m1/s1
InChIKeyAWDZGHFJYNBYMX-ISHLIERCSA-N
XLogP12.05
TPSA148.06 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.84
LogP ≤ 512.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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'}

Analyze methyl (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7R,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-3-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7R,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-3-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetate?
The IUPAC name of methyl (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7R,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-3-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetate (CID 25172712) is methyl (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7R,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-3-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetate.
What is the SMILES notation for methyl (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7R,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-3-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetate?
The canonical SMILES for methyl (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7R,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-3-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetate is CC[C@H](/C=C(/C)[C@@H](C[C@H](C[C@H](OCOC)C(C)(C)C1([C@H](O)[C@@H](C[C@@H]2C[C@H]([C@H](OCOCC[Si](C)(C)C)C(=O)OC)OC(C)(C)O2)OC)SCCCS1)OC)OCc1ccc(OC)cc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7R,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-3-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetate?
The InChIKey is AWDZGHFJYNBYMX-ISHLIERCSA-N. The full InChI is InChI=1S/C65H104O14S2Si2/c1-18-48(44-77-83(62(3,4)5,53-26-21-19-22-27-53)54-28-23-20-24-29-54)38-47(2)55(74-43-49-30-32-50(69-11)33-31-49)39-51(70-12)42-58(75-45-68-10)63(6,7)65(80-35-25-36-81-65)60(66)57(71-13)41-52-40-56(79-64(8,9)78-52)59(61(67)72-14)76-46-73-34-37-82(15,16)17/h19-24,26-33,38,48,51-52,55-60,66H,18,25,34-37,39-46H2,1-17H3/b47-38-/t48-,51-,52+,55-,56-,57-,58+,59+,60-/m1/s1.
What are the key properties of methyl (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7R,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-3-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetate?
methyl (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7R,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-3-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetate has a molecular weight of 1229.84 g/mol, XLogP of 12.05, 35 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4R,6R)-6-[(2R,3R)-3-[2-[(Z,3S,5R,7R,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-3-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]-1,3-dithian-2-yl]-3-hydroxy-2-methoxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-(2-trimethylsilylethoxymethoxy)acetate is sourced from PubChem (CID 25172712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).