2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

C10H18O12 — CID 161465401

IUPAC2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESO=C(O)C(O)C(O)C(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6.C4H6O6/c7-1-3(9)5(11)6(12)4(10)2-8;5-1(3(7)8)2(6)4(9)10/h1,3-6,8-12H,2H2;1-2,5-6H,(H,7,8)(H,9,10)/t3-,4+,5+,6+;/m0./s1
InChIKeyWCJAEFHIYXJSOL-BTVCFUMJSA-N
MW330.24 g/mol
LogP-5.50
Rot. Bonds8

About 2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 161465401) has the molecular formula C10H18O12 and a molecular weight of 330.24 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
PubChem CID161465401
Molecular FormulaC10H18O12
Molecular Weight330.24 g/mol
Exact Mass330.08
IUPAC Name2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESO=C(O)C(O)C(O)C(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6.C4H6O6/c7-1-3(9)5(11)6(12)4(10)2-8;5-1(3(7)8)2(6)4(9)10/h1,3-6,8-12H,2H2;1-2,5-6H,(H,7,8)(H,9,10)/t3-,4+,5+,6+;/m0./s1
InChIKeyWCJAEFHIYXJSOL-BTVCFUMJSA-N
XLogP-5.50
TPSA233.28 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.24
LogP ≤ 5-5.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 87378540
bis((2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 158898171
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedial;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid;(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 161449030
acetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 173049059
but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 159896498
acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal
CID 174736438

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of 2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (CID 161465401) is 2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is O=C(O)C(O)C(O)C(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is WCJAEFHIYXJSOL-BTVCFUMJSA-N. The full InChI is InChI=1S/C6H12O6.C4H6O6/c7-1-3(9)5(11)6(12)4(10)2-8;5-1(3(7)8)2(6)4(9)10/h1,3-6,8-12H,2H2;1-2,5-6H,(H,7,8)(H,9,10)/t3-,4+,5+,6+;/m0./s1.
What are the key properties of 2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 330.24 g/mol, XLogP of -5.50, 8 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 161465401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).