(3R,4R,5S,6R,8S)-3-deuterio-4,5,6,8,9-pentahydroxy-2-oxononanoic acid

C9H16O8 — CID 140898583

IUPAC(3R,4R,5S,6R,8S)-3-deuterio-4,5,6,8,9-pentahydroxy-2-oxononanoic acid
SMILES[2H][C@@H](C(=O)C(=O)O)[C@@H](O)[C@@H](O)[C@H](O)C[C@H](O)CO
InChIInChI=1S/C9H16O8/c10-3-4(11)1-5(12)8(15)6(13)2-7(14)9(16)17/h4-6,8,10-13,15H,1-3H2,(H,16,17)/t4-,5+,6+,8-/m0/s1/i2D/t2-,4+,5-,6-,8+/m1
InChIKeyUBIIOWVLJFMUQZ-GLUQMMJESA-N
MW253.23 g/mol
LogP-3.14
Rot. Bonds8

About (3R,4R,5S,6R,8S)-3-deuterio-4,5,6,8,9-pentahydroxy-2-oxononanoic acid

(3R,4R,5S,6R,8S)-3-deuterio-4,5,6,8,9-pentahydroxy-2-oxononanoic acid (PubChem CID 140898583) has the molecular formula C9H16O8 and a molecular weight of 253.23 g/mol. Its IUPAC name is (3R,4R,5S,6R,8S)-3-deuterio-4,5,6,8,9-pentahydroxy-2-oxononanoic acid.

Molecular Properties

Compound Name(3R,4R,5S,6R,8S)-3-deuterio-4,5,6,8,9-pentahydroxy-2-oxononanoic acid
PubChem CID140898583
Molecular FormulaC9H16O8
Molecular Weight253.23 g/mol
Exact Mass253.09
IUPAC Name(3R,4R,5S,6R,8S)-3-deuterio-4,5,6,8,9-pentahydroxy-2-oxononanoic acid
SMILES[2H][C@@H](C(=O)C(=O)O)[C@@H](O)[C@@H](O)[C@H](O)C[C@H](O)CO
InChIInChI=1S/C9H16O8/c10-3-4(11)1-5(12)8(15)6(13)2-7(14)9(16)17/h4-6,8,10-13,15H,1-3H2,(H,16,17)/t4-,5+,6+,8-/m0/s1/i2D/t2-,4+,5-,6-,8+/m1
InChIKeyUBIIOWVLJFMUQZ-GLUQMMJESA-N
XLogP-3.14
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.23
LogP ≤ 5-3.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R,8S)-3-deuterio-4,5,6,8,9-pentahydroxy-2-oxononanoic acid?
The IUPAC name of (3R,4R,5S,6R,8S)-3-deuterio-4,5,6,8,9-pentahydroxy-2-oxononanoic acid (CID 140898583) is (3R,4R,5S,6R,8S)-3-deuterio-4,5,6,8,9-pentahydroxy-2-oxononanoic acid.
What is the SMILES notation for (3R,4R,5S,6R,8S)-3-deuterio-4,5,6,8,9-pentahydroxy-2-oxononanoic acid?
The canonical SMILES for (3R,4R,5S,6R,8S)-3-deuterio-4,5,6,8,9-pentahydroxy-2-oxononanoic acid is [2H][C@@H](C(=O)C(=O)O)[C@@H](O)[C@@H](O)[C@H](O)C[C@H](O)CO.
What is the InChIKey of (3R,4R,5S,6R,8S)-3-deuterio-4,5,6,8,9-pentahydroxy-2-oxononanoic acid?
The InChIKey is UBIIOWVLJFMUQZ-GLUQMMJESA-N. The full InChI is InChI=1S/C9H16O8/c10-3-4(11)1-5(12)8(15)6(13)2-7(14)9(16)17/h4-6,8,10-13,15H,1-3H2,(H,16,17)/t4-,5+,6+,8-/m0/s1/i2D/t2-,4+,5-,6-,8+/m1.
What are the key properties of (3R,4R,5S,6R,8S)-3-deuterio-4,5,6,8,9-pentahydroxy-2-oxononanoic acid?
(3R,4R,5S,6R,8S)-3-deuterio-4,5,6,8,9-pentahydroxy-2-oxononanoic acid has a molecular weight of 253.23 g/mol, XLogP of -3.14, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R,8S)-3-deuterio-4,5,6,8,9-pentahydroxy-2-oxononanoic acid is sourced from PubChem (CID 140898583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).