(3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid

C8H14O6 — CID 122579172

IUPAC(3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid
SMILESCO[C@@H]1C(O)C(C)OC(C(=O)O)[C@H]1O
InChIInChI=1S/C8H14O6/c1-3-4(9)6(13-2)5(10)7(14-3)8(11)12/h3-7,9-10H,1-2H3,(H,11,12)/t3?,4?,5-,6+,7?/m0/s1
InChIKeyADUUKKFZJMALKO-XBDIWLIXSA-N
MW206.19 g/mol
LogP-1.40
Rot. Bonds2

About (3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid

(3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid (PubChem CID 122579172) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is (3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid
PubChem CID122579172
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name(3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid
SMILESCO[C@@H]1C(O)C(C)OC(C(=O)O)[C@H]1O
InChIInChI=1S/C8H14O6/c1-3-4(9)6(13-2)5(10)7(14-3)8(11)12/h3-7,9-10H,1-2H3,(H,11,12)/t3?,4?,5-,6+,7?/m0/s1
InChIKeyADUUKKFZJMALKO-XBDIWLIXSA-N
XLogP-1.40
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-4,5-dihydroxy-3-methoxy-6-methyloxane-2-carboxylic acid
CID 154471183
(2R,5S)-4-methoxy-2,6-dimethyloxane-3,5-diol
CID 157162950
(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 54302978
(3R,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 91138099
(3R,4S,5S,6R)-4-methoxy-6-methyloxane-2,3,5-triol
CID 15558282
(3S,5R,6R)-3,4-dihydroxy-5,6-dimethyloxane-2-carboxylic acid
CID 153382641
CID 131878561
CID 131878561
[(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate
CID 91857368
(3S,4R,5S,6S)-4,5-dimethoxy-2,6-dimethyloxan-3-ol
CID 129044484
(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 130754854
4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid
CID 145317527
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid?
The IUPAC name of (3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid (CID 122579172) is (3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid.
What is the SMILES notation for (3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid?
The canonical SMILES for (3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid is CO[C@@H]1C(O)C(C)OC(C(=O)O)[C@H]1O.
What is the InChIKey of (3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid?
The InChIKey is ADUUKKFZJMALKO-XBDIWLIXSA-N. The full InChI is InChI=1S/C8H14O6/c1-3-4(9)6(13-2)5(10)7(14-3)8(11)12/h3-7,9-10H,1-2H3,(H,11,12)/t3?,4?,5-,6+,7?/m0/s1.
What are the key properties of (3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid?
(3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid has a molecular weight of 206.19 g/mol, XLogP of -1.40, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid is sourced from PubChem (CID 122579172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).