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

C8H14O6 — CID 67963326

IUPAC2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid
SMILESC[C@@H]1OC(CC(=O)O)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C8H14O6/c1-3-6(11)8(13)7(12)4(14-3)2-5(9)10/h3-4,6-8,11-13H,2H2,1H3,(H,9,10)/t3-,4?,6?,7+,8+/m0/s1
InChIKeyYTZUDUWVQZSKNN-KIRCVAFVSA-N
MW206.19 g/mol
LogP-1.67
Rot. Bonds2

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

2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid (PubChem CID 67963326) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is 2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid
PubChem CID67963326
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid
SMILESC[C@@H]1OC(CC(=O)O)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C8H14O6/c1-3-6(11)8(13)7(12)4(14-3)2-5(9)10/h3-4,6-8,11-13H,2H2,1H3,(H,9,10)/t3-,4?,6?,7+,8+/m0/s1
InChIKeyYTZUDUWVQZSKNN-KIRCVAFVSA-N
XLogP-1.67
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R,3R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]acetyl chloride
CID 88976644
N,N-dimethyl-2-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetamide
CID 139440455
2-(3,4,5-trihydroxy-6-methyloxan-2-yl)acetaldehyde
CID 88533979
1-phenyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
CID 46240977
(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 67472419
(3R,4S,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 89126966
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 59116084
(4R,5R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 143617458
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 118332787
(2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 158942249
2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol
CID 59680726
actinium;(3R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 59934625

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid?
The IUPAC name of 2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid (CID 67963326) is 2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid?
The canonical SMILES for 2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid is C[C@@H]1OC(CC(=O)O)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of 2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid?
The InChIKey is YTZUDUWVQZSKNN-KIRCVAFVSA-N. The full InChI is InChI=1S/C8H14O6/c1-3-6(11)8(13)7(12)4(14-3)2-5(9)10/h3-4,6-8,11-13H,2H2,1H3,(H,9,10)/t3-,4?,6?,7+,8+/m0/s1.
What are the key properties of 2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid?
2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid has a molecular weight of 206.19 g/mol, XLogP of -1.67, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid is sourced from PubChem (CID 67963326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).