(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid

C7H12O7 — CID 175420353

IUPAC(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
SMILESO=C(O)C1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H12O7/c8-1-2-3(9)4(10)5(11)6(14-2)7(12)13/h2-6,8-11H,1H2,(H,12,13)/t2-,3+,4-,5-,6?/m1/s1
InChIKeyMTNHERCZHBRCJQ-CBPJZXOFSA-N
MW208.17 g/mol
LogP-3.09
Rot. Bonds2

About (3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid

(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid (PubChem CID 175420353) has the molecular formula C7H12O7 and a molecular weight of 208.17 g/mol. Its IUPAC name is (3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
PubChem CID175420353
Molecular FormulaC7H12O7
Molecular Weight208.17 g/mol
Exact Mass208.06
IUPAC Name(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
SMILESO=C(O)C1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H12O7/c8-1-2-3(9)4(10)5(11)6(14-2)7(12)13/h2-6,8-11H,1H2,(H,12,13)/t2-,3+,4-,5-,6?/m1/s1
InChIKeyMTNHERCZHBRCJQ-CBPJZXOFSA-N
XLogP-3.09
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-3.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 54259202
4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxane-2-carboxylic acid
CID 78039136
sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 175921986
(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carboxylic acid
CID 129100441
(2S,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 91848628
(2R,3S,4S)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 129100417
(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide
CID 54053489
2,3-bis[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoic acid
CID 175355360
(2R,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 90062883
(3S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 89252286
(4S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 122632722

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid?
The IUPAC name of (3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid (CID 175420353) is (3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid.
What is the SMILES notation for (3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid?
The canonical SMILES for (3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid is O=C(O)C1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid?
The InChIKey is MTNHERCZHBRCJQ-CBPJZXOFSA-N. The full InChI is InChI=1S/C7H12O7/c8-1-2-3(9)4(10)5(11)6(14-2)7(12)13/h2-6,8-11H,1H2,(H,12,13)/t2-,3+,4-,5-,6?/m1/s1.
What are the key properties of (3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid?
(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid has a molecular weight of 208.17 g/mol, XLogP of -3.09, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid is sourced from PubChem (CID 175420353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).