(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-(5-methyl-1,2-oxazol-3-yl)hexanoic acid

C10H15NO8 — CID 20662072

IUPAC(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-(5-methyl-1,2-oxazol-3-yl)hexanoic acid
SMILESCc1cc([C@](O)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)no1
InChIInChI=1S/C10H15NO8/c1-4-2-6(11-19-4)10(18,9(16)17)8(15)7(14)5(13)3-12/h2,5,7-8,12-15,18H,3H2,1H3,(H,16,17)/t5-,7-,8+,10-/m1/s1
InChIKeyDNTGOULUDRKOPE-PJGXCUNHSA-N
MW277.23 g/mol
LogP-2.67
Rot. Bonds6

About (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-(5-methyl-1,2-oxazol-3-yl)hexanoic acid

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-(5-methyl-1,2-oxazol-3-yl)hexanoic acid (PubChem CID 20662072) has the molecular formula C10H15NO8 and a molecular weight of 277.23 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-(5-methyl-1,2-oxazol-3-yl)hexanoic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-(5-methyl-1,2-oxazol-3-yl)hexanoic acid
PubChem CID20662072
Molecular FormulaC10H15NO8
Molecular Weight277.23 g/mol
Exact Mass277.08
IUPAC Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-(5-methyl-1,2-oxazol-3-yl)hexanoic acid
SMILESCc1cc([C@](O)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)no1
InChIInChI=1S/C10H15NO8/c1-4-2-6(11-19-4)10(18,9(16)17)8(15)7(14)5(13)3-12/h2,5,7-8,12-15,18H,3H2,1H3,(H,16,17)/t5-,7-,8+,10-/m1/s1
InChIKeyDNTGOULUDRKOPE-PJGXCUNHSA-N
XLogP-2.67
TPSA164.48 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.23
LogP ≤ 5-2.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-(5-methyl-1,2-oxazol-3-yl)hexanoic acid?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-(5-methyl-1,2-oxazol-3-yl)hexanoic acid (CID 20662072) is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-(5-methyl-1,2-oxazol-3-yl)hexanoic acid.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-(5-methyl-1,2-oxazol-3-yl)hexanoic acid?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-(5-methyl-1,2-oxazol-3-yl)hexanoic acid is Cc1cc([C@](O)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)no1.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-(5-methyl-1,2-oxazol-3-yl)hexanoic acid?
The InChIKey is DNTGOULUDRKOPE-PJGXCUNHSA-N. The full InChI is InChI=1S/C10H15NO8/c1-4-2-6(11-19-4)10(18,9(16)17)8(15)7(14)5(13)3-12/h2,5,7-8,12-15,18H,3H2,1H3,(H,16,17)/t5-,7-,8+,10-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-(5-methyl-1,2-oxazol-3-yl)hexanoic acid?
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-(5-methyl-1,2-oxazol-3-yl)hexanoic acid has a molecular weight of 277.23 g/mol, XLogP of -2.67, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-(5-methyl-1,2-oxazol-3-yl)hexanoic acid is sourced from PubChem (CID 20662072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).