(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-2-methylhexanoic acid

C7H14O6 — CID 173086648

IUPAC(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-2-methylhexanoic acid
SMILESC[C@@H](O)[C@@H](O)[C@H](O)[C@@](C)(O)C(=O)O
InChIInChI=1S/C7H14O6/c1-3(8)4(9)5(10)7(2,13)6(11)12/h3-5,8-10,13H,1-2H3,(H,11,12)/t3-,4-,5+,7-/m1/s1
InChIKeyJJJBKTPJBJYMGV-YCHQMNKZSA-N
MW194.18 g/mol
LogP-2.08
Rot. Bonds4

About (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-2-methylhexanoic acid

(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-2-methylhexanoic acid (PubChem CID 173086648) has the molecular formula C7H14O6 and a molecular weight of 194.18 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-2-methylhexanoic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-2-methylhexanoic acid
PubChem CID173086648
Molecular FormulaC7H14O6
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Name(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-2-methylhexanoic acid
SMILESC[C@@H](O)[C@@H](O)[C@H](O)[C@@](C)(O)C(=O)O
InChIInChI=1S/C7H14O6/c1-3(8)4(9)5(10)7(2,13)6(11)12/h3-5,8-10,13H,1-2H3,(H,11,12)/t3-,4-,5+,7-/m1/s1
InChIKeyJJJBKTPJBJYMGV-YCHQMNKZSA-N
XLogP-2.08
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 5-2.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-2-methylhexanoic acid?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-2-methylhexanoic acid (CID 173086648) is (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-2-methylhexanoic acid.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-2-methylhexanoic acid?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-2-methylhexanoic acid is C[C@@H](O)[C@@H](O)[C@H](O)[C@@](C)(O)C(=O)O.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-2-methylhexanoic acid?
The InChIKey is JJJBKTPJBJYMGV-YCHQMNKZSA-N. The full InChI is InChI=1S/C7H14O6/c1-3(8)4(9)5(10)7(2,13)6(11)12/h3-5,8-10,13H,1-2H3,(H,11,12)/t3-,4-,5+,7-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-2-methylhexanoic acid?
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-2-methylhexanoic acid has a molecular weight of 194.18 g/mol, XLogP of -2.08, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-2-methylhexanoic acid is sourced from PubChem (CID 173086648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).