6-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydroxyhexanoic acid

C11H21NO9 — CID 58990948

IUPAC6-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydroxyhexanoic acid
SMILESO=C(O)C(O)C(O)C(O)C(O)CN1CC(O)C(O)C1CO
InChIInChI=1S/C11H21NO9/c13-3-4-7(16)5(14)1-12(4)2-6(15)8(17)9(18)10(19)11(20)21/h4-10,13-19H,1-3H2,(H,20,21)
InChIKeyULVYPTHABPSARY-UHFFFAOYSA-N
MW311.29 g/mol
LogP-5.09
Rot. Bonds7

About 6-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydroxyhexanoic acid

6-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydroxyhexanoic acid (PubChem CID 58990948) has the molecular formula C11H21NO9 and a molecular weight of 311.29 g/mol. Its IUPAC name is 6-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydroxyhexanoic acid.

Molecular Properties

Compound Name6-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydroxyhexanoic acid
PubChem CID58990948
Molecular FormulaC11H21NO9
Molecular Weight311.29 g/mol
Exact Mass311.12
IUPAC Name6-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydroxyhexanoic acid
SMILESO=C(O)C(O)C(O)C(O)C(O)CN1CC(O)C(O)C1CO
InChIInChI=1S/C11H21NO9/c13-3-4-7(16)5(14)1-12(4)2-6(15)8(17)9(18)10(19)11(20)21/h4-10,13-19H,1-3H2,(H,20,21)
InChIKeyULVYPTHABPSARY-UHFFFAOYSA-N
XLogP-5.09
TPSA182.15 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.29
LogP ≤ 5-5.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydroxyhexanoic acid?
The IUPAC name of 6-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydroxyhexanoic acid (CID 58990948) is 6-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydroxyhexanoic acid.
What is the SMILES notation for 6-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydroxyhexanoic acid?
The canonical SMILES for 6-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydroxyhexanoic acid is O=C(O)C(O)C(O)C(O)C(O)CN1CC(O)C(O)C1CO.
What is the InChIKey of 6-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydroxyhexanoic acid?
The InChIKey is ULVYPTHABPSARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO9/c13-3-4-7(16)5(14)1-12(4)2-6(15)8(17)9(18)10(19)11(20)21/h4-10,13-19H,1-3H2,(H,20,21).
What are the key properties of 6-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydroxyhexanoic acid?
6-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydroxyhexanoic acid has a molecular weight of 311.29 g/mol, XLogP of -5.09, 7 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydroxyhexanoic acid is sourced from PubChem (CID 58990948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).