(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate

C8H13O7- — CID 44629548

IUPAC(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
SMILESO=C([O-])[C@H]1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1
InChIInChI=1S/C8H14O7/c9-2-4(11)7-6(12)3(10)1-5(15-7)8(13)14/h3-7,9-12H,1-2H2,(H,13,14)/p-1/t3-,4-,5-,6-,7-/m1/s1
InChIKeyANWKOKWAJKGXFO-NYMZXIIRSA-M
MW221.18 g/mol
LogP-4.03
Rot. Bonds3

About (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate

(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate (PubChem CID 44629548) has the molecular formula C8H13O7- and a molecular weight of 221.18 g/mol. Its IUPAC name is (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
PubChem CID44629548
Molecular FormulaC8H13O7-
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
SMILESO=C([O-])[C@H]1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1
InChIInChI=1S/C8H14O7/c9-2-4(11)7-6(12)3(10)1-5(15-7)8(13)14/h3-7,9-12H,1-2H2,(H,13,14)/p-1/t3-,4-,5-,6-,7-/m1/s1
InChIKeyANWKOKWAJKGXFO-NYMZXIIRSA-M
XLogP-4.03
TPSA130.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 5-4.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?
The IUPAC name of (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate (CID 44629548) is (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate.
What is the SMILES notation for (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?
The canonical SMILES for (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate is O=C([O-])[C@H]1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1.
What is the InChIKey of (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?
The InChIKey is ANWKOKWAJKGXFO-NYMZXIIRSA-M. The full InChI is InChI=1S/C8H14O7/c9-2-4(11)7-6(12)3(10)1-5(15-7)8(13)14/h3-7,9-12H,1-2H2,(H,13,14)/p-1/t3-,4-,5-,6-,7-/m1/s1.
What are the key properties of (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?
(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate has a molecular weight of 221.18 g/mol, XLogP of -4.03, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 44629548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).