2-methyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid

CNP0510680.1 · C10H18O8 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name	2-methyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
IUPAC Name	2-methyl-2-[(3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propanoic acid
COCONUT ID	CNP0510680.1
InChIKey	XIMVGDIFCIDUPF-KEWYIRBNSA-N
InChI	InChI=1S/C10H18O8/c1-10(2,9(15)16)18-8-7(14)6(13)5(12)4(3-11)17-8/h4-8,11-14H,3H2,1-2H3,(H,15,16)/t4-,5-,6+,7-,8?/m1/s1
SMILES	CC(C)(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O

Properties

Molecular Formula	C10H18O8
Molecular Weight	266.25
Exact Mass	266.10017
Log P (ALogP)	-2.33
TPSA	136.68
H-Bond Donors / Acceptors	5 / 7
Rotatable Bonds	4
Lipinski's Rule of 5 Violations	0
QED Drug-likeness	0.38
NP-likeness	1.85

Classification

NP Pathway
NP Superclass
NP Class
Chemical Superclass	Organic oxygen compounds
Chemical Class	Organooxygen compounds
Chemical Subclass	Carbohydrates and carbohydrate conjugates

Reported in GR-MAPs Plants

Tephrosia purpurea	as “Tephrosia purpurea” in COCONUT

References (1)

10.1021/acs.jnatprod.5b00174

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.

COCONUT Compound