(2S,3R)-2,3,4-trihydroxybutanal;pentahydrate

C4H18O9 — CID 140967794

IUPAC(2S,3R)-2,3,4-trihydroxybutanal;pentahydrate
SMILESO.O.O.O.O.O=C[C@@H](O)[C@H](O)CO
InChIInChI=1S/C4H8O4.5H2O/c5-1-3(7)4(8)2-6;;;;;/h1,3-4,6-8H,2H2;5*1H2/t3-,4-;;;;;/m1...../s1
InChIKeyXZFCIJSABDAERK-DFPUYHHLSA-N
MW210.18 g/mol
LogP-6.22
Rot. Bonds3

About (2S,3R)-2,3,4-trihydroxybutanal;pentahydrate

(2S,3R)-2,3,4-trihydroxybutanal;pentahydrate (PubChem CID 140967794) has the molecular formula C4H18O9 and a molecular weight of 210.18 g/mol. Its IUPAC name is (2S,3R)-2,3,4-trihydroxybutanal;pentahydrate.

Molecular Properties

Compound Name(2S,3R)-2,3,4-trihydroxybutanal;pentahydrate
PubChem CID140967794
Molecular FormulaC4H18O9
Molecular Weight210.18 g/mol
Exact Mass210.10
IUPAC Name(2S,3R)-2,3,4-trihydroxybutanal;pentahydrate
SMILESO.O.O.O.O.O=C[C@@H](O)[C@H](O)CO
InChIInChI=1S/C4H8O4.5H2O/c5-1-3(7)4(8)2-6;;;;;/h1,3-4,6-8H,2H2;5*1H2/t3-,4-;;;;;/m1...../s1
InChIKeyXZFCIJSABDAERK-DFPUYHHLSA-N
XLogP-6.22
TPSA235.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 5-6.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2,3,4-trihydroxy(113C)butanal
CID 131883807
octakis(2,3,4,5,6-pentahydroxyhexanal);tetrakis(2,3,4,5-tetrahydroxypentanal);bis(2,3,4-trihydroxybutanal)
CID 159796069
2,3,4,5,6-pentahydroxyhexanal;trihydrate
CID 174605740
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 139557023
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 5311110
(2S,3S,4R)-2,3,4,5-tetrahydroxy(113C)pentanal
CID 131883808
(2R,3R,4R)-2,3,4,5-tetrahydroxy(2,3,4,5-13C4)pentanal
CID 87229143
(2S,3S,4S)-2,3,4,5-tetrahydroxy(1,2,3,4,5-13C5)pentanal
CID 155903800
(2R,3R,4R)-2,3,4,5-tetrahydroxy(1,2-13C2)pentanal
CID 101262553
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3,4-trihydroxybutanal;pentahydrate?
The IUPAC name of (2S,3R)-2,3,4-trihydroxybutanal;pentahydrate (CID 140967794) is (2S,3R)-2,3,4-trihydroxybutanal;pentahydrate.
What is the SMILES notation for (2S,3R)-2,3,4-trihydroxybutanal;pentahydrate?
The canonical SMILES for (2S,3R)-2,3,4-trihydroxybutanal;pentahydrate is O.O.O.O.O.O=C[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3R)-2,3,4-trihydroxybutanal;pentahydrate?
The InChIKey is XZFCIJSABDAERK-DFPUYHHLSA-N. The full InChI is InChI=1S/C4H8O4.5H2O/c5-1-3(7)4(8)2-6;;;;;/h1,3-4,6-8H,2H2;5*1H2/t3-,4-;;;;;/m1...../s1.
What are the key properties of (2S,3R)-2,3,4-trihydroxybutanal;pentahydrate?
(2S,3R)-2,3,4-trihydroxybutanal;pentahydrate has a molecular weight of 210.18 g/mol, XLogP of -6.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3,4-trihydroxybutanal;pentahydrate is sourced from PubChem (CID 140967794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).