pentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid)

C28H58O28 — CID 157481940

IUPACpentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid)
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO
InChIInChI=1S/5C4H10O4.2C4H4O4/c5*5-1-3(7)4(8)2-6;2*5-3(6)1-2-4(7)8/h5*3-8H,1-2H2;2*1-2H,(H,5,6)(H,7,8)/b;;;;;2*2-1-/t5*3-,4+;;
InChIKeyBWGKNICHSPMKSI-AFMHLNHDSA-N
MW842.74 g/mol
LogP-12.11
Rot. Bonds19

About pentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid)

pentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid) (PubChem CID 157481940) has the molecular formula C28H58O28 and a molecular weight of 842.74 g/mol. Its IUPAC name is pentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid).

Molecular Properties

Compound Namepentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid)
PubChem CID157481940
Molecular FormulaC28H58O28
Molecular Weight842.74 g/mol
Exact Mass842.31
IUPAC Namepentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid)
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO
InChIInChI=1S/5C4H10O4.2C4H4O4/c5*5-1-3(7)4(8)2-6;2*5-3(6)1-2-4(7)8/h5*3-8H,1-2H2;2*1-2H,(H,5,6)(H,7,8)/b;;;;;2*2-1-/t5*3-,4+;;
InChIKeyBWGKNICHSPMKSI-AFMHLNHDSA-N
XLogP-12.11
TPSA553.80 Ų
H-Bond Donors24
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.74
LogP ≤ 5-12.11
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze pentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid) with MolForge

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Related Compounds

(2S,3R)-butane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid)
CID 173101486
but-2-enedioic acid;propane-1,2-diol
CID 71366935
but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 159896498
(Z)-but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 155146644
(Z)-but-2-enedioic acid;bis(2,3-dihydroxypropanoic acid)
CID 162142261
tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 175840392
bis(but-2-enedioic acid);2-methylpropane-1,3-diol
CID 173234251
tris(but-2-enedioic acid);ethane-1,2-diol
CID 158068742
tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol
CID 175057251
bis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol
CID 173054168
(Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid
CID 88724547
(2E,4E)-hexa-2,4-dienoic acid;hexane-1,2,3,4,5,6-hexol
CID 175030323

Frequently Asked Questions

What is the IUPAC name of pentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid)?
The IUPAC name of pentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid) (CID 157481940) is pentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid).
What is the SMILES notation for pentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid)?
The canonical SMILES for pentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid) is O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.
What is the InChIKey of pentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid)?
The InChIKey is BWGKNICHSPMKSI-AFMHLNHDSA-N. The full InChI is InChI=1S/5C4H10O4.2C4H4O4/c5*5-1-3(7)4(8)2-6;2*5-3(6)1-2-4(7)8/h5*3-8H,1-2H2;2*1-2H,(H,5,6)(H,7,8)/b;;;;;2*2-1-/t5*3-,4+;;.
What are the key properties of pentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid)?
pentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid) has a molecular weight of 842.74 g/mol, XLogP of -12.11, 19 rotatable bonds, 24 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid) is sourced from PubChem (CID 157481940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).