(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolane-3-carboxylic acid

C7H12O6 — CID 174791369

IUPAC(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolane-3-carboxylic acid
SMILESC[C@@]1(O)[C@@H](CO)OC[C@@]1(O)C(=O)O
InChIInChI=1S/C7H12O6/c1-6(11)4(2-8)13-3-7(6,12)5(9)10/h4,8,11-12H,2-3H2,1H3,(H,9,10)/t4-,6-,7-/m1/s1
InChIKeyBUQLMOZPTTZDDL-QPPQHZFASA-N
MW192.17 g/mol
LogP-2.06
Rot. Bonds2

About (3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolane-3-carboxylic acid

(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolane-3-carboxylic acid (PubChem CID 174791369) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is (3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolane-3-carboxylic acid
PubChem CID174791369
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolane-3-carboxylic acid
SMILESC[C@@]1(O)[C@@H](CO)OC[C@@]1(O)C(=O)O
InChIInChI=1S/C7H12O6/c1-6(11)4(2-8)13-3-7(6,12)5(9)10/h4,8,11-12H,2-3H2,1H3,(H,9,10)/t4-,6-,7-/m1/s1
InChIKeyBUQLMOZPTTZDDL-QPPQHZFASA-N
XLogP-2.06
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
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

2-(hydroxymethyl)-3,4,5-trimethyloxane-3,4,5-triol
CID 23530499
(1S)-1-hydroxy-2,2-dimethylcyclopropane-1-carboxylic acid
CID 10909599
(2R)-2-(hydroxymethyl)oxolane-3,3,4,4-tetrol
CID 173354418
(2R,3R,4R)-2-(hydroxymethyl)-4-methyloxolane-3,4-diol
CID 91038054
(3R,4R)-2-(hydroxymethyl)-4-methyloxolane-3,4-diol
CID 91418847
(2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol
CID 11736231
(3S,5S)-3,5-dimethyloxolane-3-carboxylic acid
CID 125452595
[(2R)-3,3-dimethylmorpholin-2-yl]methanol
CID 129408060
[(2S)-3,3-dimethyloxiran-2-yl]methanol
CID 11105322
(5R)-4-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-one
CID 45103169
(2R,5R)-2-(hydroxymethyl)-3,5-dimethyloxan-3-ol
CID 134289608
acetic acid;3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-en-1-ol
CID 71387916

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolane-3-carboxylic acid?
The IUPAC name of (3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolane-3-carboxylic acid (CID 174791369) is (3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolane-3-carboxylic acid.
What is the SMILES notation for (3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolane-3-carboxylic acid?
The canonical SMILES for (3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolane-3-carboxylic acid is C[C@@]1(O)[C@@H](CO)OC[C@@]1(O)C(=O)O.
What is the InChIKey of (3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolane-3-carboxylic acid?
The InChIKey is BUQLMOZPTTZDDL-QPPQHZFASA-N. The full InChI is InChI=1S/C7H12O6/c1-6(11)4(2-8)13-3-7(6,12)5(9)10/h4,8,11-12H,2-3H2,1H3,(H,9,10)/t4-,6-,7-/m1/s1.
What are the key properties of (3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolane-3-carboxylic acid?
(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolane-3-carboxylic acid has a molecular weight of 192.17 g/mol, XLogP of -2.06, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 174791369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).