(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol

C9H20O9 — CID 87178496

IUPAC(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OCC(O)CO
InChIInChI=1S/C6H12O6.C3H8O3/c7-1-3(9)5(11)6(12)4(10)2-8;4-1-3(6)2-5/h1,3-6,8-12H,2H2;3-6H,1-2H2/t3-,4+,5+,6+;/m0./s1
InChIKeyVEMLQICWTSVKQH-BTVCFUMJSA-N
MW272.25 g/mol
LogP-5.05
Rot. Bonds7

About (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol (PubChem CID 87178496) has the molecular formula C9H20O9 and a molecular weight of 272.25 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol
PubChem CID87178496
Molecular FormulaC9H20O9
Molecular Weight272.25 g/mol
Exact Mass272.11
IUPAC Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OCC(O)CO
InChIInChI=1S/C6H12O6.C3H8O3/c7-1-3(9)5(11)6(12)4(10)2-8;4-1-3(6)2-5/h1,3-6,8-12H,2H2;3-6H,1-2H2/t3-,4+,5+,6+;/m0./s1
InChIKeyVEMLQICWTSVKQH-BTVCFUMJSA-N
XLogP-5.05
TPSA178.91 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.25
LogP ≤ 5-5.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol with MolForge

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Related Compounds

ethanol;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;bis(propane-1,2,3-triol)
CID 173331965
(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,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,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2S,4R)-pentane-1,2,3,4,5-pentol;propane-1,2,3-triol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 134284179
(2S,3R,4S,5S)-2,3,4,5,6,7-hexahydroxyheptanal
CID 146272392
azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173336808
hydron;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87228435
CID 175692412
CID 175692412

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol (CID 87178496) is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol is O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OCC(O)CO.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol?
The InChIKey is VEMLQICWTSVKQH-BTVCFUMJSA-N. The full InChI is InChI=1S/C6H12O6.C3H8O3/c7-1-3(9)5(11)6(12)4(10)2-8;4-1-3(6)2-5/h1,3-6,8-12H,2H2;3-6H,1-2H2/t3-,4+,5+,6+;/m0./s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol?
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol has a molecular weight of 272.25 g/mol, XLogP of -5.05, 7 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol is sourced from PubChem (CID 87178496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).