(Z)-but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

C10H16O11 — CID 155146644

IUPAC(Z)-but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
SMILESO=C(O)/C=C\C(=O)O.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O7.C4H4O4/c7-1-2(8)3(9)4(10)5(11)6(12)13;5-3(6)1-2-4(7)8/h2-5,7-11H,1H2,(H,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1-/t2-,3-,4+,5-;/m1./s1
InChIKeyYPYTXXPSBPWTLV-DZHLBYGTSA-N
MW312.23 g/mol
LogP-3.78
Rot. Bonds7

About (Z)-but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

(Z)-but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid (PubChem CID 155146644) has the molecular formula C10H16O11 and a molecular weight of 312.23 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
PubChem CID155146644
Molecular FormulaC10H16O11
Molecular Weight312.23 g/mol
Exact Mass312.07
IUPAC Name(Z)-but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
SMILESO=C(O)/C=C\C(=O)O.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O7.C4H4O4/c7-1-2(8)3(9)4(10)5(11)6(12)13;5-3(6)1-2-4(7)8/h2-5,7-11H,1H2,(H,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1-/t2-,3-,4+,5-;/m1./s1
InChIKeyYPYTXXPSBPWTLV-DZHLBYGTSA-N
XLogP-3.78
TPSA213.05 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.23
LogP ≤ 5-3.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid with MolForge

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Related Compounds

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
azane;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 175905684
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol
CID 175899129
copper;bis((2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 14475284
2,3,4,5,6-pentahydroxyhexanoic acid;samarium
CID 174356569
pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173246066
(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
CID 3084118
copper;pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173123824
bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium
CID 132993109

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid?
The IUPAC name of (Z)-but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid (CID 155146644) is (Z)-but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid.
What is the SMILES notation for (Z)-but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid?
The canonical SMILES for (Z)-but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid is O=C(O)/C=C\C(=O)O.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (Z)-but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid?
The InChIKey is YPYTXXPSBPWTLV-DZHLBYGTSA-N. The full InChI is InChI=1S/C6H12O7.C4H4O4/c7-1-2(8)3(9)4(10)5(11)6(12)13;5-3(6)1-2-4(7)8/h2-5,7-11H,1H2,(H,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1-/t2-,3-,4+,5-;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid?
(Z)-but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid has a molecular weight of 312.23 g/mol, XLogP of -3.78, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid is sourced from PubChem (CID 155146644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).