[(3R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2,2-dimethylpropanoate

C48H58O12 — CID 10865742

IUPAC[(3R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2,2-dimethylpropanoate
SMILESCC1(C)OC[C@H]([C@@H]2OC(O)[C@H](OC(=O)C(C)(C)C)[C@H]2O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)O1
InChIInChI=1S/C48H58O12/c1-47(2,3)46(50)59-42-41(39(57-44(42)49)37-31-55-48(4,5)60-37)58-45-43(54-29-35-24-16-9-17-25-35)40(53-28-34-22-14-8-15-23-34)38(52-27-33-20-12-7-13-21-33)36(56-45)30-51-26-32-18-10-6-11-19-32/h6-25,36-45,49H,26-31H2,1-5H3/t36-,37-,38+,39+,40+,41+,42-,43-,44?,45-/m1/s1
InChIKeyWODDHEUAVUORBU-LMPYJKIQSA-N
MW826.98 g/mol
LogP6.90
Rot. Bonds17

About [(3R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2,2-dimethylpropanoate

[(3R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2,2-dimethylpropanoate (PubChem CID 10865742) has the molecular formula C48H58O12 and a molecular weight of 826.98 g/mol. Its IUPAC name is [(3R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2,2-dimethylpropanoate
PubChem CID10865742
Molecular FormulaC48H58O12
Molecular Weight826.98 g/mol
Exact Mass826.39
IUPAC Name[(3R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2,2-dimethylpropanoate
SMILESCC1(C)OC[C@H]([C@@H]2OC(O)[C@H](OC(=O)C(C)(C)C)[C@H]2O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)O1
InChIInChI=1S/C48H58O12/c1-47(2,3)46(50)59-42-41(39(57-44(42)49)37-31-55-48(4,5)60-37)58-45-43(54-29-35-24-16-9-17-25-35)40(53-28-34-22-14-8-15-23-34)38(52-27-33-20-12-7-13-21-33)36(56-45)30-51-26-32-18-10-6-11-19-32/h6-25,36-45,49H,26-31H2,1-5H3/t36-,37-,38+,39+,40+,41+,42-,43-,44?,45-/m1/s1
InChIKeyWODDHEUAVUORBU-LMPYJKIQSA-N
XLogP6.90
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.98
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(3R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2S,3R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 24787419
[2-[5-(2,2-dimethylpropanoyloxy)-6-[5-(2,2-dimethylpropanoyloxy)-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 59498645
[(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
(4aR,6S,7R,8S,8aR)-2,2-dimethyl-7-phenylmethoxy-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 10952926
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 54129005
[(2S,3R,4S,5R,6R)-2-(2-methyl-4-oxopentan-2-yl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 10746599
[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate
CID 101054269
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
(3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 11787527
[(2R,3R,4S,5R,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 102271709

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2,2-dimethylpropanoate (CID 10865742) is [(3R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2,2-dimethylpropanoate is CC1(C)OC[C@H]([C@@H]2OC(O)[C@H](OC(=O)C(C)(C)C)[C@H]2O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)O1.
What is the InChIKey of [(3R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is WODDHEUAVUORBU-LMPYJKIQSA-N. The full InChI is InChI=1S/C48H58O12/c1-47(2,3)46(50)59-42-41(39(57-44(42)49)37-31-55-48(4,5)60-37)58-45-43(54-29-35-24-16-9-17-25-35)40(53-28-34-22-14-8-15-23-34)38(52-27-33-20-12-7-13-21-33)36(56-45)30-51-26-32-18-10-6-11-19-32/h6-25,36-45,49H,26-31H2,1-5H3/t36-,37-,38+,39+,40+,41+,42-,43-,44?,45-/m1/s1.
What are the key properties of [(3R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2,2-dimethylpropanoate?
[(3R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 826.98 g/mol, XLogP of 6.90, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10865742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).