diethyl (2R,3R)-2-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutanedioate

C35H42O11 — CID 177392717

IUPACdiethyl (2R,3R)-2-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutanedioate
SMILESCCOC(=O)[C@H](O)[C@@H](O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O)C(=O)OCC
InChIInChI=1S/C35H42O11/c1-3-41-33(38)28(36)32(34(39)42-4-2)46-35-29(37)31(44-22-26-18-12-7-13-19-26)30(43-21-25-16-10-6-11-17-25)27(45-35)23-40-20-24-14-8-5-9-15-24/h5-19,27-32,35-37H,3-4,20-23H2,1-2H3/t27-,28-,29-,30-,31-,32-,35-/m1/s1
InChIKeyWJHMWWJHXHRWFZ-XDUSZWCRSA-N
MW638.71 g/mol
LogP3.33
Rot. Bonds17

About diethyl (2R,3R)-2-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutanedioate

diethyl (2R,3R)-2-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutanedioate (PubChem CID 177392717) has the molecular formula C35H42O11 and a molecular weight of 638.71 g/mol. Its IUPAC name is diethyl (2R,3R)-2-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutanedioate.

Molecular Properties

Compound Namediethyl (2R,3R)-2-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutanedioate
PubChem CID177392717
Molecular FormulaC35H42O11
Molecular Weight638.71 g/mol
Exact Mass638.27
IUPAC Namediethyl (2R,3R)-2-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutanedioate
SMILESCCOC(=O)[C@H](O)[C@@H](O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O)C(=O)OCC
InChIInChI=1S/C35H42O11/c1-3-41-33(38)28(36)32(34(39)42-4-2)46-35-29(37)31(44-22-26-18-12-7-13-19-26)30(43-21-25-16-10-6-11-17-25)27(45-35)23-40-20-24-14-8-5-9-15-24/h5-19,27-32,35-37H,3-4,20-23H2,1-2H3/t27-,28-,29-,30-,31-,32-,35-/m1/s1
InChIKeyWJHMWWJHXHRWFZ-XDUSZWCRSA-N
XLogP3.33
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.71
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze diethyl (2R,3R)-2-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutanedioate with MolForge

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Related Compounds

ethyl (2S,3R)-2,3-dihydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 73056054
(2S,3R,4R,5R,6R)-2-(4-phenylbutan-2-yloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 101471682
ethyl 2,2-difluoro-2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102089168
N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 122699309
[(2S,3R,4S,5R)-2-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 101066091
(2R,3R,4S,5R)-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-3-ol
CID 90477385
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
ethyl 2-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]acetate
CID 142688383
(3R,4R,5S)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 11267933
(2R,3R,4R,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 101487337
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3R)-2-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutanedioate?
The IUPAC name of diethyl (2R,3R)-2-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutanedioate (CID 177392717) is diethyl (2R,3R)-2-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutanedioate.
What is the SMILES notation for diethyl (2R,3R)-2-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutanedioate?
The canonical SMILES for diethyl (2R,3R)-2-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutanedioate is CCOC(=O)[C@H](O)[C@@H](O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O)C(=O)OCC.
What is the InChIKey of diethyl (2R,3R)-2-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutanedioate?
The InChIKey is WJHMWWJHXHRWFZ-XDUSZWCRSA-N. The full InChI is InChI=1S/C35H42O11/c1-3-41-33(38)28(36)32(34(39)42-4-2)46-35-29(37)31(44-22-26-18-12-7-13-19-26)30(43-21-25-16-10-6-11-17-25)27(45-35)23-40-20-24-14-8-5-9-15-24/h5-19,27-32,35-37H,3-4,20-23H2,1-2H3/t27-,28-,29-,30-,31-,32-,35-/m1/s1.
What are the key properties of diethyl (2R,3R)-2-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutanedioate?
diethyl (2R,3R)-2-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutanedioate has a molecular weight of 638.71 g/mol, XLogP of 3.33, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3R)-2-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutanedioate is sourced from PubChem (CID 177392717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).