4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxane-2-carboxylic acid

C8H14O6 — CID 78039136

IUPAC4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxane-2-carboxylic acid
SMILESCC1C(C(=O)O)OC(CO)C(O)C1O
InChIInChI=1S/C8H14O6/c1-3-5(10)6(11)4(2-9)14-7(3)8(12)13/h3-7,9-11H,2H2,1H3,(H,12,13)
InChIKeyGQNVYGSPHYIETQ-UHFFFAOYSA-N
MW206.19 g/mol
LogP-1.81
Rot. Bonds2

About 4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxane-2-carboxylic acid

4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxane-2-carboxylic acid (PubChem CID 78039136) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is 4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxane-2-carboxylic acid
PubChem CID78039136
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxane-2-carboxylic acid
SMILESCC1C(C(=O)O)OC(CO)C(O)C1O
InChIInChI=1S/C8H14O6/c1-3-5(10)6(11)4(2-9)14-7(3)8(12)13/h3-7,9-11H,2H2,1H3,(H,12,13)
InChIKeyGQNVYGSPHYIETQ-UHFFFAOYSA-N
XLogP-1.81
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 ≤ 5-1.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carboxylic acid
CID 129100441
(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 175420353
(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
(3R,4R)-2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol
CID 121426281
(2R,3S,4S,5S)-2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol
CID 122527518
(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-N,N-dimethyloxolane-2-carboxamide
CID 44538125
(4S,5R)-6-(hydroxymethyl)-3-methyloxane-2,4,5-triol
CID 90196477
(4R,6R)-6-(hydroxymethyl)-3-methyloxane-2,4,5-triol
CID 163424512
ethane;2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol
CID 144927729
(3S,5R,6R)-3,4-dihydroxy-5,6-dimethyloxane-2-carboxylic acid
CID 153382641
2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetic acid
CID 118668914
(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide
CID 54053489

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxane-2-carboxylic acid?
The IUPAC name of 4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxane-2-carboxylic acid (CID 78039136) is 4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxane-2-carboxylic acid.
What is the SMILES notation for 4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxane-2-carboxylic acid?
The canonical SMILES for 4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxane-2-carboxylic acid is CC1C(C(=O)O)OC(CO)C(O)C1O.
What is the InChIKey of 4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxane-2-carboxylic acid?
The InChIKey is GQNVYGSPHYIETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6/c1-3-5(10)6(11)4(2-9)14-7(3)8(12)13/h3-7,9-11H,2H2,1H3,(H,12,13).
What are the key properties of 4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxane-2-carboxylic acid?
4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxane-2-carboxylic acid has a molecular weight of 206.19 g/mol, XLogP of -1.81, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxane-2-carboxylic acid is sourced from PubChem (CID 78039136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).