1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate

C36H52O21 — CID 10033376

IUPAC1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate
SMILESCCOC(=O)CCC(=O)OC[C@H]1O[C@@H](OC(=O)CCC(=O)OCC)[C@H](OC(=O)CCC(=O)OCC)[C@@H](OC(=O)CCC(=O)OCC)[C@@H]1OC(=O)CCC(=O)OCC
InChIInChI=1S/C36H52O21/c1-6-47-23(37)11-12-28(42)52-21-22-33(54-29(43)17-13-24(38)48-7-2)34(55-30(44)18-14-25(39)49-8-3)35(56-31(45)19-15-26(40)50-9-4)36(53-22)57-32(46)20-16-27(41)51-10-5/h22,33-36H,6-21H2,1-5H3/t22-,33-,34+,35-,36+/m1/s1
InChIKeyVFUGEHCTJRKGRM-HJOMJFGVSA-N
MW820.79 g/mol
LogP1.25
Rot. Bonds26

About 1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate

1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate (PubChem CID 10033376) has the molecular formula C36H52O21 and a molecular weight of 820.79 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate
PubChem CID10033376
Molecular FormulaC36H52O21
Molecular Weight820.79 g/mol
Exact Mass820.30
IUPAC Name1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate
SMILESCCOC(=O)CCC(=O)OC[C@H]1O[C@@H](OC(=O)CCC(=O)OCC)[C@H](OC(=O)CCC(=O)OCC)[C@@H](OC(=O)CCC(=O)OCC)[C@@H]1OC(=O)CCC(=O)OCC
InChIInChI=1S/C36H52O21/c1-6-47-23(37)11-12-28(42)52-21-22-33(54-29(43)17-13-24(38)48-7-2)34(55-30(44)18-14-25(39)49-8-3)35(56-31(45)19-15-26(40)50-9-4)36(53-22)57-32(46)20-16-27(41)51-10-5/h22,33-36H,6-21H2,1-5H3/t22-,33-,34+,35-,36+/m1/s1
InChIKeyVFUGEHCTJRKGRM-HJOMJFGVSA-N
XLogP1.25
TPSA272.23 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.79
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate
CID 166010184
[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
CID 146662906
bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] butanedioate
CID 177120183
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
[(3R,4S,5R)-3,4,5,6-tetrakis[(2-chloroacetyl)oxy]oxan-2-yl]methyl 2-chloroacetate
CID 89198404
(E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid
CID 146628735
[(3R,4S,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl] 4-oxopentanoate
CID 118306686
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744
bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate
CID 146628841
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pentanoate
CID 102382284

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate?
The IUPAC name of 1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate (CID 10033376) is 1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate is CCOC(=O)CCC(=O)OC[C@H]1O[C@@H](OC(=O)CCC(=O)OCC)[C@H](OC(=O)CCC(=O)OCC)[C@@H](OC(=O)CCC(=O)OCC)[C@@H]1OC(=O)CCC(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate?
The InChIKey is VFUGEHCTJRKGRM-HJOMJFGVSA-N. The full InChI is InChI=1S/C36H52O21/c1-6-47-23(37)11-12-28(42)52-21-22-33(54-29(43)17-13-24(38)48-7-2)34(55-30(44)18-14-25(39)49-8-3)35(56-31(45)19-15-26(40)50-9-4)36(53-22)57-32(46)20-16-27(41)51-10-5/h22,33-36H,6-21H2,1-5H3/t22-,33-,34+,35-,36+/m1/s1.
What are the key properties of 1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate?
1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate has a molecular weight of 820.79 g/mol, XLogP of 1.25, 26 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate is sourced from PubChem (CID 10033376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).