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

C9H16O10 — CID 157232037

IUPAC(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propanedioic acid
SMILESO=C(O)CC(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6.C3H4O4/c7-1-3(9)5(11)6(12)4(10)2-8;4-2(5)1-3(6)7/h1,3-6,8-12H,2H2;1H2,(H,4,5)(H,6,7)/t3-,4+,5+,6+;/m0./s1
InChIKeyAUFGMNSLVULYPF-BTVCFUMJSA-N
MW284.22 g/mol
LogP-3.83
Rot. Bonds7

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

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propanedioic acid (PubChem CID 157232037) has the molecular formula C9H16O10 and a molecular weight of 284.22 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propanedioic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propanedioic acid
PubChem CID157232037
Molecular FormulaC9H16O10
Molecular Weight284.22 g/mol
Exact Mass284.07
IUPAC Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propanedioic acid
SMILESO=C(O)CC(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6.C3H4O4/c7-1-3(9)5(11)6(12)4(10)2-8;4-2(5)1-3(6)7/h1,3-6,8-12H,2H2;1H2,(H,4,5)(H,6,7)/t3-,4+,5+,6+;/m0./s1
InChIKeyAUFGMNSLVULYPF-BTVCFUMJSA-N
XLogP-3.83
TPSA192.82 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.22
LogP ≤ 5-3.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(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
2-aminoacetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87367156
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
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
benzene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 161438638
methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal
CID 175873385

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propanedioic acid?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propanedioic acid (CID 157232037) is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propanedioic acid.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propanedioic acid?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propanedioic acid is O=C(O)CC(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propanedioic acid?
The InChIKey is AUFGMNSLVULYPF-BTVCFUMJSA-N. The full InChI is InChI=1S/C6H12O6.C3H4O4/c7-1-3(9)5(11)6(12)4(10)2-8;4-2(5)1-3(6)7/h1,3-6,8-12H,2H2;1H2,(H,4,5)(H,6,7)/t3-,4+,5+,6+;/m0./s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propanedioic acid?
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propanedioic acid has a molecular weight of 284.22 g/mol, XLogP of -3.83, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propanedioic acid is sourced from PubChem (CID 157232037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).