(2S,4R,6R)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C9H16O8 — CID 14311862

IUPAC(2S,4R,6R)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESO=C(O)[C@]1(O)C[C@H](O)C[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C9H16O8/c10-3-5(12)7(13)6-1-4(11)2-9(16,17-6)8(14)15/h4-7,10-13,16H,1-3H2,(H,14,15)/t4-,5-,6-,7-,9+/m1/s1
InChIKeyMTINJFBMGGVKEV-BTPGUECKSA-N
MW252.22 g/mol
LogP-2.99
Rot. Bonds4

About (2S,4R,6R)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4R,6R)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 14311862) has the molecular formula C9H16O8 and a molecular weight of 252.22 g/mol. Its IUPAC name is (2S,4R,6R)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,6R)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID14311862
Molecular FormulaC9H16O8
Molecular Weight252.22 g/mol
Exact Mass252.08
IUPAC Name(2S,4R,6R)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESO=C(O)[C@]1(O)C[C@H](O)C[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C9H16O8/c10-3-5(12)7(13)6-1-4(11)2-9(16,17-6)8(14)15/h4-7,10-13,16H,1-3H2,(H,14,15)/t4-,5-,6-,7-,9+/m1/s1
InChIKeyMTINJFBMGGVKEV-BTPGUECKSA-N
XLogP-2.99
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.22
LogP ≤ 5-2.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,6R)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4R,6R)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 14311862) is (2S,4R,6R)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4R,6R)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4R,6R)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is O=C(O)[C@]1(O)C[C@H](O)C[C@H]([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of (2S,4R,6R)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is MTINJFBMGGVKEV-BTPGUECKSA-N. The full InChI is InChI=1S/C9H16O8/c10-3-5(12)7(13)6-1-4(11)2-9(16,17-6)8(14)15/h4-7,10-13,16H,1-3H2,(H,14,15)/t4-,5-,6-,7-,9+/m1/s1.
What are the key properties of (2S,4R,6R)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,4R,6R)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 252.22 g/mol, XLogP of -2.99, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6R)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 14311862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).