3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid

C10H18O7 — CID 58546574

IUPAC3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid
SMILESCC(CC(=O)O)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C10H18O7/c1-4(3-6(11)12)16-10-9(15)8(14)7(13)5(2)17-10/h4-5,7-10,13-15H,3H2,1-2H3,(H,11,12)/t4?,5?,7-,8-,9?,10+/m0/s1
InChIKeyFRVBFFIIHBVXJY-GHEUXLQZSA-N
MW250.25 g/mol
LogP-1.31
Rot. Bonds4

About 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid

3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid (PubChem CID 58546574) has the molecular formula C10H18O7 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid
PubChem CID58546574
Molecular FormulaC10H18O7
Molecular Weight250.25 g/mol
Exact Mass250.11
IUPAC Name3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid
SMILESCC(CC(=O)O)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C10H18O7/c1-4(3-6(11)12)16-10-9(15)8(14)7(13)5(2)17-10/h4-5,7-10,13-15H,3H2,1-2H3,(H,11,12)/t4?,5?,7-,8-,9?,10+/m0/s1
InChIKeyFRVBFFIIHBVXJY-GHEUXLQZSA-N
XLogP-1.31
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163580431
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid
CID 90162016
(3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid
CID 122544007
(2R,3S,4S,5S)-2-methyl-6-propan-2-yloxyoxane-3,4,5-triol
CID 171600108
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 58546576
3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid
CID 90162007
(3R)-3-[(3R)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxybutanoic acid
CID 100954146
3-[3-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
CID 129094958
3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
CID 90167608
3-[(2R,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentanoic acid
CID 70641638
3-[1-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropylsulfanyl]propanoic acid
CID 68788868
2,3,5-trihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanoic acid
CID 167249513

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid?
The IUPAC name of 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid (CID 58546574) is 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid.
What is the SMILES notation for 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid?
The canonical SMILES for 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid is CC(CC(=O)O)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O.
What is the InChIKey of 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid?
The InChIKey is FRVBFFIIHBVXJY-GHEUXLQZSA-N. The full InChI is InChI=1S/C10H18O7/c1-4(3-6(11)12)16-10-9(15)8(14)7(13)5(2)17-10/h4-5,7-10,13-15H,3H2,1-2H3,(H,11,12)/t4?,5?,7-,8-,9?,10+/m0/s1.
What are the key properties of 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid?
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid has a molecular weight of 250.25 g/mol, XLogP of -1.31, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid is sourced from PubChem (CID 58546574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).