(4S,5R,6R,7S,8R)-8,9-bis(deuteriomethoxy)-4,5,6,7-tetrahydroxy-2-oxononanoic acid

C11H20O9 — CID 140898581

IUPAC(4S,5R,6R,7S,8R)-8,9-bis(deuteriomethoxy)-4,5,6,7-tetrahydroxy-2-oxononanoic acid
SMILES[2H]COC[C@@H](OC[2H])[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CC(=O)C(=O)O
InChIInChI=1S/C11H20O9/c1-19-4-7(20-2)9(15)10(16)8(14)5(12)3-6(13)11(17)18/h5,7-10,12,14-16H,3-4H2,1-2H3,(H,17,18)/t5-,7+,8+,9+,10+/m0/s1/i1D,2D
InChIKeyCUMUYPGKBBNJIA-LLEFUPNTSA-N
MW298.28 g/mol
LogP-2.86
Rot. Bonds12

About (4S,5R,6R,7S,8R)-8,9-bis(deuteriomethoxy)-4,5,6,7-tetrahydroxy-2-oxononanoic acid

(4S,5R,6R,7S,8R)-8,9-bis(deuteriomethoxy)-4,5,6,7-tetrahydroxy-2-oxononanoic acid (PubChem CID 140898581) has the molecular formula C11H20O9 and a molecular weight of 298.28 g/mol. Its IUPAC name is (4S,5R,6R,7S,8R)-8,9-bis(deuteriomethoxy)-4,5,6,7-tetrahydroxy-2-oxononanoic acid.

Molecular Properties

Compound Name(4S,5R,6R,7S,8R)-8,9-bis(deuteriomethoxy)-4,5,6,7-tetrahydroxy-2-oxononanoic acid
PubChem CID140898581
Molecular FormulaC11H20O9
Molecular Weight298.28 g/mol
Exact Mass298.12
IUPAC Name(4S,5R,6R,7S,8R)-8,9-bis(deuteriomethoxy)-4,5,6,7-tetrahydroxy-2-oxononanoic acid
SMILES[2H]COC[C@@H](OC[2H])[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CC(=O)C(=O)O
InChIInChI=1S/C11H20O9/c1-19-4-7(20-2)9(15)10(16)8(14)5(12)3-6(13)11(17)18/h5,7-10,12,14-16H,3-4H2,1-2H3,(H,17,18)/t5-,7+,8+,9+,10+/m0/s1/i1D,2D
InChIKeyCUMUYPGKBBNJIA-LLEFUPNTSA-N
XLogP-2.86
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 5-2.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,5R,6R,7S,8R)-8,9-bis(deuteriomethoxy)-4,5,6,7-tetrahydroxy-2-oxononanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5,6,7,9-pentahydroxy-8-methoxy-2-oxononanoic acid
CID 135306451
(4R,5R)-4,5-dihydroxy-2-oxohexanoic acid
CID 5459929
(2S,3R,4R,5R)-6-(deuteriomethoxy)hexane-1,2,3,4,5-pentol
CID 140946024
(2R,3R,4S,5R)-5,6-dimethoxyhexane-1,2,3,4-tetrol
CID 88961080
(4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid
CID 3080745
[(2R,3R,4R,5R)-3,4,5-triacetyloxy-2,6-bis(deuteriomethoxy)hexyl] acetate
CID 146681599
2,3-dihydroxy-4,5-dimethoxypentanoic acid
CID 22664319
[(2S,3R,4R)-5-acetyloxy-3,4-bis(deuteriomethoxy)-2-hydroxypentyl] acetate
CID 175639864
(5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid
CID 59366497
2-(methoxymethyl)-4-oxopentanedioic acid
CID 15097822
(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8-tetrahydroxy-9-(2-hydroxypropanoyloxy)-2-oxononanoic acid
CID 140685415
(2R,3S,4S,5R)-2,4-dihydroxy-3,5,6-trimethoxyhexanoic acid
CID 25209635

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R,7S,8R)-8,9-bis(deuteriomethoxy)-4,5,6,7-tetrahydroxy-2-oxononanoic acid?
The IUPAC name of (4S,5R,6R,7S,8R)-8,9-bis(deuteriomethoxy)-4,5,6,7-tetrahydroxy-2-oxononanoic acid (CID 140898581) is (4S,5R,6R,7S,8R)-8,9-bis(deuteriomethoxy)-4,5,6,7-tetrahydroxy-2-oxononanoic acid.
What is the SMILES notation for (4S,5R,6R,7S,8R)-8,9-bis(deuteriomethoxy)-4,5,6,7-tetrahydroxy-2-oxononanoic acid?
The canonical SMILES for (4S,5R,6R,7S,8R)-8,9-bis(deuteriomethoxy)-4,5,6,7-tetrahydroxy-2-oxononanoic acid is [2H]COC[C@@H](OC[2H])[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CC(=O)C(=O)O.
What is the InChIKey of (4S,5R,6R,7S,8R)-8,9-bis(deuteriomethoxy)-4,5,6,7-tetrahydroxy-2-oxononanoic acid?
The InChIKey is CUMUYPGKBBNJIA-LLEFUPNTSA-N. The full InChI is InChI=1S/C11H20O9/c1-19-4-7(20-2)9(15)10(16)8(14)5(12)3-6(13)11(17)18/h5,7-10,12,14-16H,3-4H2,1-2H3,(H,17,18)/t5-,7+,8+,9+,10+/m0/s1/i1D,2D.
What are the key properties of (4S,5R,6R,7S,8R)-8,9-bis(deuteriomethoxy)-4,5,6,7-tetrahydroxy-2-oxononanoic acid?
(4S,5R,6R,7S,8R)-8,9-bis(deuteriomethoxy)-4,5,6,7-tetrahydroxy-2-oxononanoic acid has a molecular weight of 298.28 g/mol, XLogP of -2.86, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R,7S,8R)-8,9-bis(deuteriomethoxy)-4,5,6,7-tetrahydroxy-2-oxononanoic acid is sourced from PubChem (CID 140898581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).