[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] benzoate

C47H55IO12Si — CID 102369700

IUPAC[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](CO[C@H]2O[C@H](C)[C@@H](OCc3ccccc3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2I)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C47H55IO12Si/c1-30-37(53-28-31-20-12-8-13-21-31)39(60-61(6,7)47(2,3)4)36(48)45(55-30)54-29-35-38(57-42(49)32-22-14-9-15-23-32)40(58-43(50)33-24-16-10-17-25-33)41(46(52-5)56-35)59-44(51)34-26-18-11-19-27-34/h8-27,30,35-41,45-46H,28-29H2,1-7H3/t30-,35-,36+,37-,38-,39-,40+,41-,45+,46+/m1/s1
InChIKeyQYTBNUQPTPIBPK-QQOXNPPNSA-N
MW966.93 g/mol
LogP8.58
Rot. Bonds15

About [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] benzoate

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] benzoate (PubChem CID 102369700) has the molecular formula C47H55IO12Si and a molecular weight of 966.93 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] benzoate
PubChem CID102369700
Molecular FormulaC47H55IO12Si
Molecular Weight966.93 g/mol
Exact Mass966.25
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](CO[C@H]2O[C@H](C)[C@@H](OCc3ccccc3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2I)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C47H55IO12Si/c1-30-37(53-28-31-20-12-8-13-21-31)39(60-61(6,7)47(2,3)4)36(48)45(55-30)54-29-35-38(57-42(49)32-22-14-9-15-23-32)40(58-43(50)33-24-16-10-17-25-33)41(46(52-5)56-35)59-44(51)34-26-18-11-19-27-34/h8-27,30,35-41,45-46H,28-29H2,1-7H3/t30-,35-,36+,37-,38-,39-,40+,41-,45+,46+/m1/s1
InChIKeyQYTBNUQPTPIBPK-QQOXNPPNSA-N
XLogP8.58
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.93
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 132937829
[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate
CID 11214317
[(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 67152952
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101204775
[(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 135033257
tert-butyl-[(2R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-dimethylsilane
CID 100965665
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
[3-[3-acetyloxy-6-methyl-5-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methoxy-6-methyl-5-phenylmethoxyoxan-4-yl] benzoate
CID 162883297
[(2S,3R,4R,5R)-2-acetyloxy-4-[(2S,3S,4R,5R,6S)-5-acetyloxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] benzoate
CID 10985605
[(3R,4S,5S)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 25265643
[(2R,3R,4S,5S,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11804088

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] benzoate (CID 102369700) is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] benzoate is CO[C@H]1O[C@H](CO[C@H]2O[C@H](C)[C@@H](OCc3ccccc3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2I)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] benzoate?
The InChIKey is QYTBNUQPTPIBPK-QQOXNPPNSA-N. The full InChI is InChI=1S/C47H55IO12Si/c1-30-37(53-28-31-20-12-8-13-21-31)39(60-61(6,7)47(2,3)4)36(48)45(55-30)54-29-35-38(57-42(49)32-22-14-9-15-23-32)40(58-43(50)33-24-16-10-17-25-33)41(46(52-5)56-35)59-44(51)34-26-18-11-19-27-34/h8-27,30,35-41,45-46H,28-29H2,1-7H3/t30-,35-,36+,37-,38-,39-,40+,41-,45+,46+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] benzoate?
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] benzoate has a molecular weight of 966.93 g/mol, XLogP of 8.58, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] benzoate is sourced from PubChem (CID 102369700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).