tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-(oxiran-2-ylmethoxy)butan-2-yl] 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)

C35H70O26 — CID 172709586

IUPACtetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-(oxiran-2-ylmethoxy)butan-2-yl] 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O[C@@H](CO)[C@@H](CO)OCC1CO1.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/C11H18O6.4C4H10O4.2C4H6O2/c1-7(2)11(14)17-10(4-13)9(3-12)16-6-8-5-15-8;4*5-1-3(7)4(8)2-6;2*1-3(2)4(5)6/h8-10,12-13H,1,3-6H2,2H3;4*3-8H,1-2H2;2*1H2,2H3,(H,5,6)/t8?,9-,10+;4*3-,4+;;/m1....../s1
InChIKeyFBHJXEGVXSWXSF-WKEBWPGBSA-N
MW906.92 g/mol
LogP-8.69
Rot. Bonds22

About tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-(oxiran-2-ylmethoxy)butan-2-yl] 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)

tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-(oxiran-2-ylmethoxy)butan-2-yl] 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid) (PubChem CID 172709586) has the molecular formula C35H70O26 and a molecular weight of 906.92 g/mol. Its IUPAC name is tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-(oxiran-2-ylmethoxy)butan-2-yl] 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Nametetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-(oxiran-2-ylmethoxy)butan-2-yl] 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)
PubChem CID172709586
Molecular FormulaC35H70O26
Molecular Weight906.92 g/mol
Exact Mass906.42
IUPAC Nametetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-(oxiran-2-ylmethoxy)butan-2-yl] 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O[C@@H](CO)[C@@H](CO)OCC1CO1.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/C11H18O6.4C4H10O4.2C4H6O2/c1-7(2)11(14)17-10(4-13)9(3-12)16-6-8-5-15-8;4*5-1-3(7)4(8)2-6;2*1-3(2)4(5)6/h8-10,12-13H,1,3-6H2,2H3;4*3-8H,1-2H2;2*1H2,2H3,(H,5,6)/t8?,9-,10+;4*3-,4+;;/m1....../s1
InChIKeyFBHJXEGVXSWXSF-WKEBWPGBSA-N
XLogP-8.69
TPSA486.80 Ų
H-Bond Donors20
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.92
LogP ≤ 5-8.69
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-(oxiran-2-ylmethoxy)butan-2-yl] 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid) with MolForge

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Related Compounds

2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;phosphoric acid
CID 175461208
1-hydroxypropyl 2-methylprop-2-enoate;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174689374
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate
CID 90993225
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
1,2,3-trihydroxypropyl 2-methylprop-2-enoate
CID 21401083
oxiran-2-ylmethyl 2-methylprop-2-eneperoxoate
CID 18326856
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981
2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enoic acid
CID 175776964
[(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate
CID 87645185
[2-hydroxy-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate
CID 140652815

Frequently Asked Questions

What is the IUPAC name of tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-(oxiran-2-ylmethoxy)butan-2-yl] 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)?
The IUPAC name of tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-(oxiran-2-ylmethoxy)butan-2-yl] 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid) (CID 172709586) is tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-(oxiran-2-ylmethoxy)butan-2-yl] 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid).
What is the SMILES notation for tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-(oxiran-2-ylmethoxy)butan-2-yl] 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)?
The canonical SMILES for tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-(oxiran-2-ylmethoxy)butan-2-yl] 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O[C@@H](CO)[C@@H](CO)OCC1CO1.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 tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-(oxiran-2-ylmethoxy)butan-2-yl] 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)?
The InChIKey is FBHJXEGVXSWXSF-WKEBWPGBSA-N. The full InChI is InChI=1S/C11H18O6.4C4H10O4.2C4H6O2/c1-7(2)11(14)17-10(4-13)9(3-12)16-6-8-5-15-8;4*5-1-3(7)4(8)2-6;2*1-3(2)4(5)6/h8-10,12-13H,1,3-6H2,2H3;4*3-8H,1-2H2;2*1H2,2H3,(H,5,6)/t8?,9-,10+;4*3-,4+;;/m1....../s1.
What are the key properties of tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-(oxiran-2-ylmethoxy)butan-2-yl] 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)?
tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-(oxiran-2-ylmethoxy)butan-2-yl] 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid) has a molecular weight of 906.92 g/mol, XLogP of -8.69, 22 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-(oxiran-2-ylmethoxy)butan-2-yl] 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 172709586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).