methyl (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoate

C39H84O8Si4 — CID 170516656

IUPACmethyl (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoate
SMILESCC[C@H](C)[C@H](C[C@@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[C@@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H84O8Si4/c1-24-28(2)30(25-29(26-32(40)41-15)45-49(18,19)37(6,7)8)43-35-34(47-51(22,23)39(12,13)14)33(46-50(20,21)38(9,10)11)31(44-35)27-42-48(16,17)36(3,4)5/h28-31,33-35H,24-27H2,1-23H3/t28-,29-,30-,31-,33?,34?,35+/m0/s1
InChIKeySTIMAHMINJHNHM-KJOADCLJSA-N
MW793.44 g/mol
LogP11.29
Rot. Bonds17

About methyl (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoate

methyl (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoate (PubChem CID 170516656) has the molecular formula C39H84O8Si4 and a molecular weight of 793.44 g/mol. Its IUPAC name is methyl (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoate.

Molecular Properties

Compound Namemethyl (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoate
PubChem CID170516656
Molecular FormulaC39H84O8Si4
Molecular Weight793.44 g/mol
Exact Mass792.52
IUPAC Namemethyl (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoate
SMILESCC[C@H](C)[C@H](C[C@@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[C@@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H84O8Si4/c1-24-28(2)30(25-29(26-32(40)41-15)45-49(18,19)37(6,7)8)43-35-34(47-51(22,23)39(12,13)14)33(46-50(20,21)38(9,10)11)31(44-35)27-42-48(16,17)36(3,4)5/h28-31,33-35H,24-27H2,1-23H3/t28-,29-,30-,31-,33?,34?,35+/m0/s1
InChIKeySTIMAHMINJHNHM-KJOADCLJSA-N
XLogP11.29
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.44
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoate?
The IUPAC name of methyl (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoate (CID 170516656) is methyl (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoate.
What is the SMILES notation for methyl (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoate?
The canonical SMILES for methyl (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoate is CC[C@H](C)[C@H](C[C@@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[C@@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoate?
The InChIKey is STIMAHMINJHNHM-KJOADCLJSA-N. The full InChI is InChI=1S/C39H84O8Si4/c1-24-28(2)30(25-29(26-32(40)41-15)45-49(18,19)37(6,7)8)43-35-34(47-51(22,23)39(12,13)14)33(46-50(20,21)38(9,10)11)31(44-35)27-42-48(16,17)36(3,4)5/h28-31,33-35H,24-27H2,1-23H3/t28-,29-,30-,31-,33?,34?,35+/m0/s1.
What are the key properties of methyl (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoate?
methyl (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoate has a molecular weight of 793.44 g/mol, XLogP of 11.29, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoate is sourced from PubChem (CID 170516656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).