(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-one

C7H12O6 — CID 139071381

IUPAC(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-one
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)OC(=O)[C@@H]1O
InChIInChI=1S/C7H12O6/c1-7(12)4(9)3(2-8)13-6(11)5(7)10/h3-5,8-10,12H,2H2,1H3/t3-,4-,5+,7-/m1/s1
InChIKeyVWXJSOUPJFDGML-YCHQMNKZSA-N
MW192.17 g/mol
LogP-2.62
Rot. Bonds1

About (3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-one

(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-one (PubChem CID 139071381) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is (3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-one.

Molecular Properties

Compound Name(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-one
PubChem CID139071381
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-one
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)OC(=O)[C@@H]1O
InChIInChI=1S/C7H12O6/c1-7(12)4(9)3(2-8)13-6(11)5(7)10/h3-5,8-10,12H,2H2,1H3/t3-,4-,5+,7-/m1/s1
InChIKeyVWXJSOUPJFDGML-YCHQMNKZSA-N
XLogP-2.62
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-2.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

delta-Gluconolactone
CID 7027
Aldono-1,5-lactone
CID 736
D-glucaro-1,5-lactone
CID 46926211
D-galactono-1,5-lactone
CID 439781
L-Glucono-1,5-lactone
CID 1549082
D-galactaro-1,5-lactone
CID 53321658
L-fucono-1,5-lactone
CID 445948
L-Rhamnono-1,4-lactone
CID 5460219
L-galactono-1,5-lactone
CID 22887200
4,5-Dihydroxy-tetrahydro-pyran-2-carboxylic acid
CID 448431
6-Deoxy-L-galactonolactone
CID 242516
D-glucaro-1,5-lactone(1-)
CID 46926210

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-one?
The IUPAC name of (3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-one (CID 139071381) is (3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-one.
What is the SMILES notation for (3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-one?
The canonical SMILES for (3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-one is C[C@@]1(O)[C@H](O)[C@@H](CO)OC(=O)[C@@H]1O.
What is the InChIKey of (3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-one?
The InChIKey is VWXJSOUPJFDGML-YCHQMNKZSA-N. The full InChI is InChI=1S/C7H12O6/c1-7(12)4(9)3(2-8)13-6(11)5(7)10/h3-5,8-10,12H,2H2,1H3/t3-,4-,5+,7-/m1/s1.
What are the key properties of (3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-one?
(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-one has a molecular weight of 192.17 g/mol, XLogP of -2.62, 1 rotatable bonds, 4 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)-4-methyloxan-2-one is sourced from PubChem (CID 139071381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).