[(2R)-2-acetyloxy-2-[(2R,3S,4S,5S)-3,4-diacetyloxy-5-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-trimethoxyoxan-3-yl]oxyoxolan-2-yl]ethyl] acetate

C39H54O15Si — CID 71500619

IUPAC[(2R)-2-acetyloxy-2-[(2R,3S,4S,5S)-3,4-diacetyloxy-5-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-trimethoxyoxan-3-yl]oxyoxolan-2-yl]ethyl] acetate
SMILESCO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O[C@H]2O[C@H]([C@@H](COC(C)=O)OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC)[C@H]1OC
InChIInChI=1S/C39H54O15Si/c1-23(40)47-21-29(49-24(2)41)32-34(50-25(3)42)36(51-26(4)43)38(54-32)53-31-30(52-37(46-10)35(45-9)33(31)44-8)22-48-55(39(5,6)7,27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-20,29-38H,21-22H2,1-10H3/t29-,30-,31-,32-,33+,34+,35-,36+,37+,38+/m1/s1
InChIKeyFEIXJDUXFBMYOM-TWGZKGCSSA-N
MW790.93 g/mol
LogP2.43
Rot. Bonds16

About [(2R)-2-acetyloxy-2-[(2R,3S,4S,5S)-3,4-diacetyloxy-5-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-trimethoxyoxan-3-yl]oxyoxolan-2-yl]ethyl] acetate

[(2R)-2-acetyloxy-2-[(2R,3S,4S,5S)-3,4-diacetyloxy-5-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-trimethoxyoxan-3-yl]oxyoxolan-2-yl]ethyl] acetate (PubChem CID 71500619) has the molecular formula C39H54O15Si and a molecular weight of 790.93 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(2R,3S,4S,5S)-3,4-diacetyloxy-5-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-trimethoxyoxan-3-yl]oxyoxolan-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-2-[(2R,3S,4S,5S)-3,4-diacetyloxy-5-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-trimethoxyoxan-3-yl]oxyoxolan-2-yl]ethyl] acetate
PubChem CID71500619
Molecular FormulaC39H54O15Si
Molecular Weight790.93 g/mol
Exact Mass790.32
IUPAC Name[(2R)-2-acetyloxy-2-[(2R,3S,4S,5S)-3,4-diacetyloxy-5-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-trimethoxyoxan-3-yl]oxyoxolan-2-yl]ethyl] acetate
SMILESCO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O[C@H]2O[C@H]([C@@H](COC(C)=O)OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC)[C@H]1OC
InChIInChI=1S/C39H54O15Si/c1-23(40)47-21-29(49-24(2)41)32-34(50-25(3)42)36(51-26(4)43)38(54-32)53-31-30(52-37(46-10)35(45-9)33(31)44-8)22-48-55(39(5,6)7,27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-20,29-38H,21-22H2,1-10H3/t29-,30-,31-,32-,33+,34+,35-,36+,37+,38+/m1/s1
InChIKeyFEIXJDUXFBMYOM-TWGZKGCSSA-N
XLogP2.43
TPSA169.81 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.93
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R)-2-acetyloxy-2-[(2R,3S,4S,5S)-3,4-diacetyloxy-5-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-trimethoxyoxan-3-yl]oxyoxolan-2-yl]ethyl] acetate with MolForge

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Related Compounds

[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethyl] acetate
CID 22212978
[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate
CID 14216846
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 57386748
[2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate
CID 560999
[(2R)-2-acetyloxy-2-[(2S,3S,4R,5S)-3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl]ethyl] acetate
CID 23240591
[(3R,4S,6R)-3,5-diacetyloxy-6-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate
CID 59269929
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]ethyl] acetate
CID 11954776
methyl (3R,4R,7S)-3-[(3R,4S,6S)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6-dimethoxyoxan-3-yl]oxy-7-[(2S,4S,5R)-3,4-diacetyloxy-5-[(2R,4S,5S)-5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethoxycyclohexyl]oxy-6-ethyl-3,4-dimethoxy-6-methoxycarbonyloxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylate
CID 89076426
[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
[(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl acetate
CID 101063849
[(2R)-2-[(2R,3S,4S,5R)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]-2-methoxyethyl] acetate
CID 22214456
[2-(5-acetyloxy-3,4,6-trimethoxyoxan-2-yl)-2-methoxyethyl] acetate
CID 554589

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-2-[(2R,3S,4S,5S)-3,4-diacetyloxy-5-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-trimethoxyoxan-3-yl]oxyoxolan-2-yl]ethyl] acetate?
The IUPAC name of [(2R)-2-acetyloxy-2-[(2R,3S,4S,5S)-3,4-diacetyloxy-5-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-trimethoxyoxan-3-yl]oxyoxolan-2-yl]ethyl] acetate (CID 71500619) is [(2R)-2-acetyloxy-2-[(2R,3S,4S,5S)-3,4-diacetyloxy-5-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-trimethoxyoxan-3-yl]oxyoxolan-2-yl]ethyl] acetate.
What is the SMILES notation for [(2R)-2-acetyloxy-2-[(2R,3S,4S,5S)-3,4-diacetyloxy-5-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-trimethoxyoxan-3-yl]oxyoxolan-2-yl]ethyl] acetate?
The canonical SMILES for [(2R)-2-acetyloxy-2-[(2R,3S,4S,5S)-3,4-diacetyloxy-5-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-trimethoxyoxan-3-yl]oxyoxolan-2-yl]ethyl] acetate is CO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O[C@H]2O[C@H]([C@@H](COC(C)=O)OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC)[C@H]1OC.
What is the InChIKey of [(2R)-2-acetyloxy-2-[(2R,3S,4S,5S)-3,4-diacetyloxy-5-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-trimethoxyoxan-3-yl]oxyoxolan-2-yl]ethyl] acetate?
The InChIKey is FEIXJDUXFBMYOM-TWGZKGCSSA-N. The full InChI is InChI=1S/C39H54O15Si/c1-23(40)47-21-29(49-24(2)41)32-34(50-25(3)42)36(51-26(4)43)38(54-32)53-31-30(52-37(46-10)35(45-9)33(31)44-8)22-48-55(39(5,6)7,27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-20,29-38H,21-22H2,1-10H3/t29-,30-,31-,32-,33+,34+,35-,36+,37+,38+/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-2-[(2R,3S,4S,5S)-3,4-diacetyloxy-5-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-trimethoxyoxan-3-yl]oxyoxolan-2-yl]ethyl] acetate?
[(2R)-2-acetyloxy-2-[(2R,3S,4S,5S)-3,4-diacetyloxy-5-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-trimethoxyoxan-3-yl]oxyoxolan-2-yl]ethyl] acetate has a molecular weight of 790.93 g/mol, XLogP of 2.43, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-2-[(2R,3S,4S,5S)-3,4-diacetyloxy-5-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-trimethoxyoxan-3-yl]oxyoxolan-2-yl]ethyl] acetate is sourced from PubChem (CID 71500619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).