(3S,4R,5R)-3-(deuteriomethyl)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one

C8H16O6 — CID 123609372

IUPAC(3S,4R,5R)-3-(deuteriomethyl)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one
SMILES[2H]C[C@@](OC)(C(=O)CO)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O6/c1-8(14-2,6(12)4-10)7(13)5(11)3-9/h5,7,9-11,13H,3-4H2,1-2H3/t5-,7-,8-/m1/s1/i1D
InChIKeyWULLBBCCHYNAGW-PXTHARRXSA-N
MW209.22 g/mol
LogP-2.33
Rot. Bonds7

About (3S,4R,5R)-3-(deuteriomethyl)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one

(3S,4R,5R)-3-(deuteriomethyl)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one (PubChem CID 123609372) has the molecular formula C8H16O6 and a molecular weight of 209.22 g/mol. Its IUPAC name is (3S,4R,5R)-3-(deuteriomethyl)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-(deuteriomethyl)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one
PubChem CID123609372
Molecular FormulaC8H16O6
Molecular Weight209.22 g/mol
Exact Mass209.10
IUPAC Name(3S,4R,5R)-3-(deuteriomethyl)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one
SMILES[2H]C[C@@](OC)(C(=O)CO)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O6/c1-8(14-2,6(12)4-10)7(13)5(11)3-9/h5,7,9-11,13H,3-4H2,1-2H3/t5-,7-,8-/m1/s1/i1D
InChIKeyWULLBBCCHYNAGW-PXTHARRXSA-N
XLogP-2.33
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 5-2.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,4R,5R)-3-(deuteriomethyl)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-(deuteriomethyl)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one?
The IUPAC name of (3S,4R,5R)-3-(deuteriomethyl)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one (CID 123609372) is (3S,4R,5R)-3-(deuteriomethyl)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-(deuteriomethyl)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one?
The canonical SMILES for (3S,4R,5R)-3-(deuteriomethyl)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one is [2H]C[C@@](OC)(C(=O)CO)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3S,4R,5R)-3-(deuteriomethyl)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one?
The InChIKey is WULLBBCCHYNAGW-PXTHARRXSA-N. The full InChI is InChI=1S/C8H16O6/c1-8(14-2,6(12)4-10)7(13)5(11)3-9/h5,7,9-11,13H,3-4H2,1-2H3/t5-,7-,8-/m1/s1/i1D.
What are the key properties of (3S,4R,5R)-3-(deuteriomethyl)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one?
(3S,4R,5R)-3-(deuteriomethyl)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one has a molecular weight of 209.22 g/mol, XLogP of -2.33, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-(deuteriomethyl)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one is sourced from PubChem (CID 123609372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).