[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C55H64O13 — CID 101122821

IUPAC[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C55H64O13/c1-38(56)66-51-49(62-34-42-27-17-9-18-28-42)47(60-32-40-23-13-7-14-24-40)45(37-65-54(57)55(2,3)4)68-53(51)64-36-44-46(59-31-39-21-11-6-12-22-39)48(61-33-41-25-15-8-16-26-41)50(52(58-5)67-44)63-35-43-29-19-10-20-30-43/h6-30,44-53H,31-37H2,1-5H3/t44-,45-,46-,47-,48+,49+,50-,51-,52+,53-/m1/s1
InChIKeyGKXRCEPKZHSBFA-XVBHTGHOSA-N
MW933.10 g/mol
LogP8.55
Rot. Bonds22

About [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101122821) has the molecular formula C55H64O13 and a molecular weight of 933.10 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID101122821
Molecular FormulaC55H64O13
Molecular Weight933.10 g/mol
Exact Mass932.43
IUPAC Name[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C55H64O13/c1-38(56)66-51-49(62-34-42-27-17-9-18-28-42)47(60-32-40-23-13-7-14-24-40)45(37-65-54(57)55(2,3)4)68-53(51)64-36-44-46(59-31-39-21-11-6-12-22-39)48(61-33-41-25-15-8-16-26-41)50(52(58-5)67-44)63-35-43-29-19-10-20-30-43/h6-30,44-53H,31-37H2,1-5H3/t44-,45-,46-,47-,48+,49+,50-,51-,52+,53-/m1/s1
InChIKeyGKXRCEPKZHSBFA-XVBHTGHOSA-N
XLogP8.55
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.10
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 132563961
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-6-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 25193340
[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11317650
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[(2R,3R,4S,5S,6S)-6-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 100984999
[3-acetyloxy-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 85372796
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-3,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 101470707
[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14332252
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 101051834
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2S,3R,4S,5R,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10605858
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 101122821) is [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CO[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is GKXRCEPKZHSBFA-XVBHTGHOSA-N. The full InChI is InChI=1S/C55H64O13/c1-38(56)66-51-49(62-34-42-27-17-9-18-28-42)47(60-32-40-23-13-7-14-24-40)45(37-65-54(57)55(2,3)4)68-53(51)64-36-44-46(59-31-39-21-11-6-12-22-39)48(61-33-41-25-15-8-16-26-41)50(52(58-5)67-44)63-35-43-29-19-10-20-30-43/h6-30,44-53H,31-37H2,1-5H3/t44-,45-,46-,47-,48+,49+,50-,51-,52+,53-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 933.10 g/mol, XLogP of 8.55, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101122821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).