(Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid

C10H16O10 — CID 88724547

IUPAC(Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H16O10/c11-3-4(12)7(16)8(17)9(18)10(19)20-6(15)2-1-5(13)14/h1-2,4,7-12,16-19H,3H2,(H,13,14)/b2-1-/t4-,7-,8+,9-,10?/m1/s1
InChIKeyIEQCFOPSDLDZRW-OCZRCDAXSA-N
MW296.23 g/mol
LogP-4.08
Rot. Bonds8

About (Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid

(Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid (PubChem CID 88724547) has the molecular formula C10H16O10 and a molecular weight of 296.23 g/mol. Its IUPAC name is (Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid
PubChem CID88724547
Molecular FormulaC10H16O10
Molecular Weight296.23 g/mol
Exact Mass296.07
IUPAC Name(Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H16O10/c11-3-4(12)7(16)8(17)9(18)10(19)20-6(15)2-1-5(13)14/h1-2,4,7-12,16-19H,3H2,(H,13,14)/b2-1-/t4-,7-,8+,9-,10?/m1/s1
InChIKeyIEQCFOPSDLDZRW-OCZRCDAXSA-N
XLogP-4.08
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.23
LogP ≤ 5-4.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] carbonate
CID 87374468
tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 175840392
4-[(2S,3S,4R,5R)-2,3-bis(3-carboxyprop-2-enoyloxy)-4,5,6-trihydroxyhexoxy]-4-oxobut-2-enoic acid
CID 91449850
pentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid)
CID 157481940
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
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid)
CID 175773611
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate
CID 67929190
(E)-but-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal
CID 155146670
(2S,3S,4R,5R)-1-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]peroxyhexane-1,2,3,4,5,6-hexol
CID 87324588
5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]carbonylbenzene-1,3-dicarboxylic acid
CID 174844227

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid (CID 88724547) is (Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid?
The InChIKey is IEQCFOPSDLDZRW-OCZRCDAXSA-N. The full InChI is InChI=1S/C10H16O10/c11-3-4(12)7(16)8(17)9(18)10(19)20-6(15)2-1-5(13)14/h1-2,4,7-12,16-19H,3H2,(H,13,14)/b2-1-/t4-,7-,8+,9-,10?/m1/s1.
What are the key properties of (Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid?
(Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid has a molecular weight of 296.23 g/mol, XLogP of -4.08, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 88724547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).