(2S,3S,4R,5R,6R)-5-tert-butyl-3,4,6-trihydroxyoxane-2-carboxylic acid

C10H18O6 — CID 167117111

IUPAC(2S,3S,4R,5R,6R)-5-tert-butyl-3,4,6-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)(C)[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1O
InChIInChI=1S/C10H18O6/c1-10(2,3)4-5(11)6(12)7(8(13)14)16-9(4)15/h4-7,9,11-12,15H,1-3H3,(H,13,14)/t4-,5-,6+,7+,9-/m1/s1
InChIKeyOJLGYRWWOGYDEJ-CRYJZLASSA-N
MW234.25 g/mol
LogP-0.83
Rot. Bonds1

About (2S,3S,4R,5R,6R)-5-tert-butyl-3,4,6-trihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6R)-5-tert-butyl-3,4,6-trihydroxyoxane-2-carboxylic acid (PubChem CID 167117111) has the molecular formula C10H18O6 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-5-tert-butyl-3,4,6-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-5-tert-butyl-3,4,6-trihydroxyoxane-2-carboxylic acid
PubChem CID167117111
Molecular FormulaC10H18O6
Molecular Weight234.25 g/mol
Exact Mass234.11
IUPAC Name(2S,3S,4R,5R,6R)-5-tert-butyl-3,4,6-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)(C)[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1O
InChIInChI=1S/C10H18O6/c1-10(2,3)4-5(11)6(12)7(8(13)14)16-9(4)15/h4-7,9,11-12,15H,1-3H3,(H,13,14)/t4-,5-,6+,7+,9-/m1/s1
InChIKeyOJLGYRWWOGYDEJ-CRYJZLASSA-N
XLogP-0.83
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-5-tert-butyl-3,4,6-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R,6R)-5-tert-butyl-3,4,6-trihydroxyoxane-2-carboxylic acid (CID 167117111) is (2S,3S,4R,5R,6R)-5-tert-butyl-3,4,6-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R,6R)-5-tert-butyl-3,4,6-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R,6R)-5-tert-butyl-3,4,6-trihydroxyoxane-2-carboxylic acid is CC(C)(C)[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6R)-5-tert-butyl-3,4,6-trihydroxyoxane-2-carboxylic acid?
The InChIKey is OJLGYRWWOGYDEJ-CRYJZLASSA-N. The full InChI is InChI=1S/C10H18O6/c1-10(2,3)4-5(11)6(12)7(8(13)14)16-9(4)15/h4-7,9,11-12,15H,1-3H3,(H,13,14)/t4-,5-,6+,7+,9-/m1/s1.
What are the key properties of (2S,3S,4R,5R,6R)-5-tert-butyl-3,4,6-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4R,5R,6R)-5-tert-butyl-3,4,6-trihydroxyoxane-2-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of -0.83, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-5-tert-butyl-3,4,6-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 167117111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).