4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl 2,2-dimethylpropanoate

C62H124O10Si5 — CID 101451628

IUPAC4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl 2,2-dimethylpropanoate
SMILESC=C/C=C/[C@H](CC(=C)C[C@H]1O[C@@H]([C@H](O[Si](CC)(CC)CC)[C@@]2(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](CCCCOC(=O)C(C)(C)C)O2)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C62H124O10Si5/c1-28-38-41-50(68-73(24,25)60(17,18)19)44-47(11)45-52-56(71-76(32-5,33-6)34-7)54(70-75(29-2,30-3)31-4)49(13)55(66-52)57(72-77(35-8,36-9)37-10)62(64-23)46-53(69-74(26,27)61(20,21)22)48(12)51(67-62)42-39-40-43-65-58(63)59(14,15)16/h28,38,41,48-57H,1,11,29-37,39-40,42-46H2,2-10,12-27H3/b41-38+/t48-,49+,50-,51-,52-,53+,54-,55-,56+,57+,62-/m1/s1
InChIKeySJKNGTHLVDZGFK-QMUUKGDISA-N
MW1170.09 g/mol
LogP17.95
Rot. Bonds33

About 4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl 2,2-dimethylpropanoate

4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl 2,2-dimethylpropanoate (PubChem CID 101451628) has the molecular formula C62H124O10Si5 and a molecular weight of 1170.09 g/mol. Its IUPAC name is 4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl 2,2-dimethylpropanoate
PubChem CID101451628
Molecular FormulaC62H124O10Si5
Molecular Weight1170.09 g/mol
Exact Mass1168.80
IUPAC Name4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl 2,2-dimethylpropanoate
SMILESC=C/C=C/[C@H](CC(=C)C[C@H]1O[C@@H]([C@H](O[Si](CC)(CC)CC)[C@@]2(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](CCCCOC(=O)C(C)(C)C)O2)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C62H124O10Si5/c1-28-38-41-50(68-73(24,25)60(17,18)19)44-47(11)45-52-56(71-76(32-5,33-6)34-7)54(70-75(29-2,30-3)31-4)49(13)55(66-52)57(72-77(35-8,36-9)37-10)62(64-23)46-53(69-74(26,27)61(20,21)22)48(12)51(67-62)42-39-40-43-65-58(63)59(14,15)16/h28,38,41,48-57H,1,11,29-37,39-40,42-46H2,2-10,12-27H3/b41-38+/t48-,49+,50-,51-,52-,53+,54-,55-,56+,57+,62-/m1/s1
InChIKeySJKNGTHLVDZGFK-QMUUKGDISA-N
XLogP17.95
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001170.09
LogP ≤ 517.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl 2,2-dimethylpropanoate?
The IUPAC name of 4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl 2,2-dimethylpropanoate (CID 101451628) is 4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl 2,2-dimethylpropanoate.
What is the SMILES notation for 4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl 2,2-dimethylpropanoate?
The canonical SMILES for 4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl 2,2-dimethylpropanoate is C=C/C=C/[C@H](CC(=C)C[C@H]1O[C@@H]([C@H](O[Si](CC)(CC)CC)[C@@]2(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](CCCCOC(=O)C(C)(C)C)O2)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl 2,2-dimethylpropanoate?
The InChIKey is SJKNGTHLVDZGFK-QMUUKGDISA-N. The full InChI is InChI=1S/C62H124O10Si5/c1-28-38-41-50(68-73(24,25)60(17,18)19)44-47(11)45-52-56(71-76(32-5,33-6)34-7)54(70-75(29-2,30-3)31-4)49(13)55(66-52)57(72-77(35-8,36-9)37-10)62(64-23)46-53(69-74(26,27)61(20,21)22)48(12)51(67-62)42-39-40-43-65-58(63)59(14,15)16/h28,38,41,48-57H,1,11,29-37,39-40,42-46H2,2-10,12-27H3/b41-38+/t48-,49+,50-,51-,52-,53+,54-,55-,56+,57+,62-/m1/s1.
What are the key properties of 4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl 2,2-dimethylpropanoate?
4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl 2,2-dimethylpropanoate has a molecular weight of 1170.09 g/mol, XLogP of 17.95, 33 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101451628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).