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

C7H12O6 — CID 54302978

IUPAC(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
SMILESC[C@H]1OC(C(=O)O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H12O6/c1-2-3(8)4(9)5(10)6(13-2)7(11)12/h2-6,8-10H,1H3,(H,11,12)/t2-,3+,4+,5-,6?/m1/s1
InChIKeySFNQYNDFYOQLIZ-SVZMEOIVSA-N
MW192.17 g/mol
LogP-2.06
Rot. Bonds1

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

(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid (PubChem CID 54302978) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is (3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
PubChem CID54302978
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
SMILESC[C@H]1OC(C(=O)O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H12O6/c1-2-3(8)4(9)5(10)6(13-2)7(11)12/h2-6,8-10H,1H3,(H,11,12)/t2-,3+,4+,5-,6?/m1/s1
InChIKeySFNQYNDFYOQLIZ-SVZMEOIVSA-N
XLogP-2.06
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-2.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 91138099
(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
(3S,5R,6R)-3,4-dihydroxy-5,6-dimethyloxane-2-carboxylic acid
CID 153382641
1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
CID 89099381
3,4-dihydroxyoxolane-2,5-dicarboxylic acid
CID 24781906
6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 21018224
3,4-dihydroxy-6-methyl-5-propan-2-yloxane-2-carboxylic acid
CID 159983646
(3R)-4,5-dihydroxy-3-methoxy-6-methyloxane-2-carboxylic acid
CID 154471183
(3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid
CID 122579172
methyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate
CID 59974138
(2R,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 90062883
(4S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 122632722

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid?
The IUPAC name of (3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid (CID 54302978) is (3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid.
What is the SMILES notation for (3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid?
The canonical SMILES for (3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid is C[C@H]1OC(C(=O)O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid?
The InChIKey is SFNQYNDFYOQLIZ-SVZMEOIVSA-N. The full InChI is InChI=1S/C7H12O6/c1-2-3(8)4(9)5(10)6(13-2)7(11)12/h2-6,8-10H,1H3,(H,11,12)/t2-,3+,4+,5-,6?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid?
(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid has a molecular weight of 192.17 g/mol, XLogP of -2.06, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid is sourced from PubChem (CID 54302978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).