(2R,3S,4R)-3,4,5-trihydroxy-2-methylpentanal

C6H12O4 — CID 121397580

IUPAC(2R,3S,4R)-3,4,5-trihydroxy-2-methylpentanal
SMILESCC(C=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O4/c1-4(2-7)6(10)5(9)3-8/h2,4-6,8-10H,3H2,1H3/t4?,5-,6+/m1/s1
InChIKeyLTRSLEDXGXYXEU-UVCATTPVSA-N
MW148.16 g/mol
LogP-1.46
Rot. Bonds4

About (2R,3S,4R)-3,4,5-trihydroxy-2-methylpentanal

(2R,3S,4R)-3,4,5-trihydroxy-2-methylpentanal (PubChem CID 121397580) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is (2R,3S,4R)-3,4,5-trihydroxy-2-methylpentanal.

Molecular Properties

Compound Name(2R,3S,4R)-3,4,5-trihydroxy-2-methylpentanal
PubChem CID121397580
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Name(2R,3S,4R)-3,4,5-trihydroxy-2-methylpentanal
SMILESCC(C=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O4/c1-4(2-7)6(10)5(9)3-8/h2,4-6,8-10H,3H2,1H3/t4?,5-,6+/m1/s1
InChIKeyLTRSLEDXGXYXEU-UVCATTPVSA-N
XLogP-1.46
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-1.46
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

(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 139557023
(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,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 5311110
(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
(2S,3S,4R,5R)-2-(18F)fluoro-3,4,5,6-tetrahydroxyhexanal
CID 57328319
(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87725092
formic acid;hexane-1,2,3,4,5,6-hexol
CID 139544091
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3,4,5-trihydroxy-2-methylpentanal?
The IUPAC name of (2R,3S,4R)-3,4,5-trihydroxy-2-methylpentanal (CID 121397580) is (2R,3S,4R)-3,4,5-trihydroxy-2-methylpentanal.
What is the SMILES notation for (2R,3S,4R)-3,4,5-trihydroxy-2-methylpentanal?
The canonical SMILES for (2R,3S,4R)-3,4,5-trihydroxy-2-methylpentanal is CC(C=O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R)-3,4,5-trihydroxy-2-methylpentanal?
The InChIKey is LTRSLEDXGXYXEU-UVCATTPVSA-N. The full InChI is InChI=1S/C6H12O4/c1-4(2-7)6(10)5(9)3-8/h2,4-6,8-10H,3H2,1H3/t4?,5-,6+/m1/s1.
What are the key properties of (2R,3S,4R)-3,4,5-trihydroxy-2-methylpentanal?
(2R,3S,4R)-3,4,5-trihydroxy-2-methylpentanal has a molecular weight of 148.16 g/mol, XLogP of -1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3,4,5-trihydroxy-2-methylpentanal is sourced from PubChem (CID 121397580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).