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

C7H12O5 — CID 167291493

IUPAC(2S,3S,5R,6S)-3,5-dihydroxy-6-methyloxane-2-carboxylic acid
SMILESC[C@@H]1O[C@H](C(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C7H12O5/c1-3-4(8)2-5(9)6(12-3)7(10)11/h3-6,8-9H,2H2,1H3,(H,10,11)/t3-,4+,5-,6-/m0/s1
InChIKeyBQFKBWWDGBUWMZ-FSIIMWSLSA-N
MW176.17 g/mol
LogP-1.03
Rot. Bonds1

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

(2S,3S,5R,6S)-3,5-dihydroxy-6-methyloxane-2-carboxylic acid (PubChem CID 167291493) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (2S,3S,5R,6S)-3,5-dihydroxy-6-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R,6S)-3,5-dihydroxy-6-methyloxane-2-carboxylic acid
PubChem CID167291493
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(2S,3S,5R,6S)-3,5-dihydroxy-6-methyloxane-2-carboxylic acid
SMILESC[C@@H]1O[C@H](C(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C7H12O5/c1-3-4(8)2-5(9)6(12-3)7(10)11/h3-6,8-9H,2H2,1H3,(H,10,11)/t3-,4+,5-,6-/m0/s1
InChIKeyBQFKBWWDGBUWMZ-FSIIMWSLSA-N
XLogP-1.03
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylic acid
CID 14331766
(2S,3S,5R,6S)-3,5-dihydroxy-6-(2-methylpropyl)oxane-2-carboxylic acid
CID 155324894
(3S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylic acid
CID 137395580
(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
4-methyloxetane-2,3-dicarboxylic acid
CID 89315137
(3S,5R,6R)-3,4-dihydroxy-5,6-dimethyloxane-2-carboxylic acid
CID 153382641
sodium;hydride;(2R,3R)-3-methyloxirane-2-carboxylic acid
CID 175249214
(3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid
CID 122579172
(3R)-4,5-dihydroxy-3-methoxy-6-methyloxane-2-carboxylic acid
CID 154471183
5-methyloxolane-2,3-dicarboxylic acid
CID 70497791
(2S,3R,4R)-3,4,6-trihydroxyoxane-2-carboxylic acid
CID 59876873

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6S)-3,5-dihydroxy-6-methyloxane-2-carboxylic acid?
The IUPAC name of (2S,3S,5R,6S)-3,5-dihydroxy-6-methyloxane-2-carboxylic acid (CID 167291493) is (2S,3S,5R,6S)-3,5-dihydroxy-6-methyloxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5R,6S)-3,5-dihydroxy-6-methyloxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5R,6S)-3,5-dihydroxy-6-methyloxane-2-carboxylic acid is C[C@@H]1O[C@H](C(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of (2S,3S,5R,6S)-3,5-dihydroxy-6-methyloxane-2-carboxylic acid?
The InChIKey is BQFKBWWDGBUWMZ-FSIIMWSLSA-N. The full InChI is InChI=1S/C7H12O5/c1-3-4(8)2-5(9)6(12-3)7(10)11/h3-6,8-9H,2H2,1H3,(H,10,11)/t3-,4+,5-,6-/m0/s1.
What are the key properties of (2S,3S,5R,6S)-3,5-dihydroxy-6-methyloxane-2-carboxylic acid?
(2S,3S,5R,6S)-3,5-dihydroxy-6-methyloxane-2-carboxylic acid has a molecular weight of 176.17 g/mol, XLogP of -1.03, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6S)-3,5-dihydroxy-6-methyloxane-2-carboxylic acid is sourced from PubChem (CID 167291493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).