bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate

C40H56O22 — CID 163104604

IUPACbis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate
SMILESCCC(C)C(CC(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)(OC1OC(CO)C(O)C(O)C1O)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C40H56O22/c1-3-18(2)40(62-38-35(53)32(50)29(47)25(15-43)61-38,39(54)56-17-20-6-10-22(11-7-20)58-37-34(52)31(49)28(46)24(14-42)60-37)12-26(44)55-16-19-4-8-21(9-5-19)57-36-33(51)30(48)27(45)23(13-41)59-36/h4-11,18,23-25,27-38,41-43,45-53H,3,12-17H2,1-2H3
InChIKeyJPPTWHZTSAJAKN-UHFFFAOYSA-N
MW888.87 g/mol
LogP-4.18
Rot. Bonds18

About bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate

bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate (PubChem CID 163104604) has the molecular formula C40H56O22 and a molecular weight of 888.87 g/mol. Its IUPAC name is bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate.

Molecular Properties

Compound Namebis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate
PubChem CID163104604
Molecular FormulaC40H56O22
Molecular Weight888.87 g/mol
Exact Mass888.33
IUPAC Namebis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate
SMILESCCC(C)C(CC(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)(OC1OC(CO)C(O)C(O)C1O)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C40H56O22/c1-3-18(2)40(62-38-35(53)32(50)29(47)25(15-43)61-38,39(54)56-17-20-6-10-22(11-7-20)58-37-34(52)31(49)28(46)24(14-42)60-37)12-26(44)55-16-19-4-8-21(9-5-19)57-36-33(51)30(48)27(45)23(13-41)59-36/h4-11,18,23-25,27-38,41-43,45-53H,3,12-17H2,1-2H3
InChIKeyJPPTWHZTSAJAKN-UHFFFAOYSA-N
XLogP-4.18
TPSA350.74 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.87
LogP ≤ 5-4.18
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Analyze bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate with MolForge

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Related Compounds

bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2,3-dihydroxybutanedioate
CID 91100198
2-[1-hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 163106390
1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate
CID 162994167
[4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R,3R)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate
CID 95790001
[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2S,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate
CID 124905231
bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate
CID 11693717
3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butanoic acid
CID 162863212
1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate
CID 163054258
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 162885041
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(4-propylphenoxy)oxane-3,4,5-triol
CID 124914124
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031

Frequently Asked Questions

What is the IUPAC name of bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate?
The IUPAC name of bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate (CID 163104604) is bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate.
What is the SMILES notation for bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate?
The canonical SMILES for bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate is CCC(C)C(CC(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)(OC1OC(CO)C(O)C(O)C1O)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1.
What is the InChIKey of bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate?
The InChIKey is JPPTWHZTSAJAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O22/c1-3-18(2)40(62-38-35(53)32(50)29(47)25(15-43)61-38,39(54)56-17-20-6-10-22(11-7-20)58-37-34(52)31(49)28(46)24(14-42)60-37)12-26(44)55-16-19-4-8-21(9-5-19)57-36-33(51)30(48)27(45)23(13-41)59-36/h4-11,18,23-25,27-38,41-43,45-53H,3,12-17H2,1-2H3.
What are the key properties of bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate?
bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate has a molecular weight of 888.87 g/mol, XLogP of -4.18, 18 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate is sourced from PubChem (CID 163104604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).