6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid

C8H14O8 — CID 4636210

IUPAC6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)C1(O)CC(O)C(O)C(C(O)CO)O1
InChIInChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)
InChIKeyNNLZBVFSCVTSLA-UHFFFAOYSA-N
MW238.19 g/mol
LogP-3.38
Rot. Bonds3

About 6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid

6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 4636210) has the molecular formula C8H14O8 and a molecular weight of 238.19 g/mol. Its IUPAC name is 6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID4636210
Molecular FormulaC8H14O8
Molecular Weight238.19 g/mol
Exact Mass238.07
IUPAC Name6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)C1(O)CC(O)C(O)C(C(O)CO)O1
InChIInChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)
InChIKeyNNLZBVFSCVTSLA-UHFFFAOYSA-N
XLogP-3.38
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.19
LogP ≤ 5-3.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid (CID 4636210) is 6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)C1(O)CC(O)C(O)C(C(O)CO)O1.
What is the InChIKey of 6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is NNLZBVFSCVTSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14).
What are the key properties of 6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid?
6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 238.19 g/mol, XLogP of -3.38, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 4636210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).