methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(10-acetyloxydecyl)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dimethoxy-3-methylphenoxy]oxane-2-carboxylate

C50H68O15Si — CID 15834366

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(10-acetyloxydecyl)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dimethoxy-3-methylphenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2c(CCCCCCCCCCOC(C)=O)c(C)c(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c(OC)c2OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C50H68O15Si/c1-32-39(30-24-16-14-12-13-15-17-25-31-59-33(2)51)41(63-49-47(62-36(5)54)45(61-35(4)53)44(60-34(3)52)46(64-49)48(55)58-11)43(57-10)42(56-9)40(32)65-66(50(6,7)8,37-26-20-18-21-27-37)38-28-22-19-23-29-38/h18-23,26-29,44-47,49H,12-17,24-25,30-31H2,1-11H3/t44-,45-,46-,47+,49+/m0/s1
InChIKeyMLUUBWCFYZDIMV-OHYNIZKRSA-N
MW937.16 g/mol
LogP7.25
Rot. Bonds23

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(10-acetyloxydecyl)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dimethoxy-3-methylphenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(10-acetyloxydecyl)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dimethoxy-3-methylphenoxy]oxane-2-carboxylate (PubChem CID 15834366) has the molecular formula C50H68O15Si and a molecular weight of 937.16 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(10-acetyloxydecyl)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dimethoxy-3-methylphenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(10-acetyloxydecyl)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dimethoxy-3-methylphenoxy]oxane-2-carboxylate
PubChem CID15834366
Molecular FormulaC50H68O15Si
Molecular Weight937.16 g/mol
Exact Mass936.43
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(10-acetyloxydecyl)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dimethoxy-3-methylphenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2c(CCCCCCCCCCOC(C)=O)c(C)c(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c(OC)c2OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C50H68O15Si/c1-32-39(30-24-16-14-12-13-15-17-25-31-59-33(2)51)41(63-49-47(62-36(5)54)45(61-35(4)53)44(60-34(3)52)46(64-49)48(55)58-11)43(57-10)42(56-9)40(32)65-66(50(6,7)8,37-26-20-18-21-27-37)38-28-22-19-23-29-38/h18-23,26-29,44-47,49H,12-17,24-25,30-31H2,1-11H3/t44-,45-,46-,47+,49+/m0/s1
InChIKeyMLUUBWCFYZDIMV-OHYNIZKRSA-N
XLogP7.25
TPSA177.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.16
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(10-acetyloxydecyl)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dimethoxy-3-methylphenoxy]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(10-acetyloxydecyl)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dimethoxy-3-methylphenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(10-acetyloxydecyl)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dimethoxy-3-methylphenoxy]oxane-2-carboxylate (CID 15834366) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(10-acetyloxydecyl)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dimethoxy-3-methylphenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(10-acetyloxydecyl)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dimethoxy-3-methylphenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(10-acetyloxydecyl)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dimethoxy-3-methylphenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2c(CCCCCCCCCCOC(C)=O)c(C)c(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c(OC)c2OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(10-acetyloxydecyl)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dimethoxy-3-methylphenoxy]oxane-2-carboxylate?
The InChIKey is MLUUBWCFYZDIMV-OHYNIZKRSA-N. The full InChI is InChI=1S/C50H68O15Si/c1-32-39(30-24-16-14-12-13-15-17-25-31-59-33(2)51)41(63-49-47(62-36(5)54)45(61-35(4)53)44(60-34(3)52)46(64-49)48(55)58-11)43(57-10)42(56-9)40(32)65-66(50(6,7)8,37-26-20-18-21-27-37)38-28-22-19-23-29-38/h18-23,26-29,44-47,49H,12-17,24-25,30-31H2,1-11H3/t44-,45-,46-,47+,49+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(10-acetyloxydecyl)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dimethoxy-3-methylphenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(10-acetyloxydecyl)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dimethoxy-3-methylphenoxy]oxane-2-carboxylate has a molecular weight of 937.16 g/mol, XLogP of 7.25, 23 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(10-acetyloxydecyl)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dimethoxy-3-methylphenoxy]oxane-2-carboxylate is sourced from PubChem (CID 15834366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).