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

C6H12O5 — CID 21126151

IUPAC(2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal
SMILESCO[C@@H]([C@H](O)CO)[C@@H](O)C=O
InChIInChI=1S/C6H12O5/c1-11-6(4(9)2-7)5(10)3-8/h2,4-6,8-10H,3H2,1H3/t4-,5+,6+/m0/s1
InChIKeyJNAZNWGFTWHNTH-KVQBGUIXSA-N
MW164.16 g/mol
LogP-2.09
Rot. Bonds5

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

(2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal (PubChem CID 21126151) has the molecular formula C6H12O5 and a molecular weight of 164.16 g/mol. Its IUPAC name is (2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal.

Molecular Properties

Compound Name(2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal
PubChem CID21126151
Molecular FormulaC6H12O5
Molecular Weight164.16 g/mol
Exact Mass164.07
IUPAC Name(2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal
SMILESCO[C@@H]([C@H](O)CO)[C@@H](O)C=O
InChIInChI=1S/C6H12O5/c1-11-6(4(9)2-7)5(10)3-8/h2,4-6,8-10H,3H2,1H3/t4-,5+,6+/m0/s1
InChIKeyJNAZNWGFTWHNTH-KVQBGUIXSA-N
XLogP-2.09
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-2.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal
CID 131850529
3,5,6-trihydroxy-2,4-dimethoxyhexanal
CID 14259031
(2R,3R,4S,5S)-2,4,6-trihydroxy-3-methoxy-5-sulfanylhexanal
CID 87370458
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal
CID 135149067
2,5-dihydroxy-3,4,6-trimethoxyhexanal
CID 18533991
(2S,3R)-2,3,4-trihydroxy(113C)butanal
CID 131883807
[(2R,3R,4S)-1,2,4-trihydroxy-5-oxopentan-3-yl] 2-hydroxybutanoate
CID 87837698
(2R,3R,4R,5R)-4-methoxyhexane-1,2,3,5,6-pentol
CID 22214433
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2-methylpropan-2-yl)oxy]hexanal
CID 118394063
(2S,3R)-2,3,4-trihydroxybutanal;pentahydrate
CID 140967794
(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate
CID 146158842
2,4,5,6-tetrahydroxy-3-methoxyheptanal
CID 175587172

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal?
The IUPAC name of (2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal (CID 21126151) is (2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal.
What is the SMILES notation for (2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal?
The canonical SMILES for (2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal is CO[C@@H]([C@H](O)CO)[C@@H](O)C=O.
What is the InChIKey of (2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal?
The InChIKey is JNAZNWGFTWHNTH-KVQBGUIXSA-N. The full InChI is InChI=1S/C6H12O5/c1-11-6(4(9)2-7)5(10)3-8/h2,4-6,8-10H,3H2,1H3/t4-,5+,6+/m0/s1.
What are the key properties of (2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal?
(2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal has a molecular weight of 164.16 g/mol, XLogP of -2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal is sourced from PubChem (CID 21126151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).