(2S,3R)-4,4-dideuterio-2-methylpentane-1,2,3-triol

C6H14O3 — CID 11007962

IUPAC(2S,3R)-4,4-dideuterio-2-methylpentane-1,2,3-triol
SMILES[2H]C([2H])(C)[C@@H](O)[C@@](C)(O)CO
InChIInChI=1S/C6H14O3/c1-3-5(8)6(2,9)4-7/h5,7-9H,3-4H2,1-2H3/t5-,6+/m1/s1/i3D2
InChIKeyAHFMIUJCBUIHCI-SXSBMYDASA-N
MW136.19 g/mol
LogP-0.50
Rot. Bonds3

About (2S,3R)-4,4-dideuterio-2-methylpentane-1,2,3-triol

(2S,3R)-4,4-dideuterio-2-methylpentane-1,2,3-triol (PubChem CID 11007962) has the molecular formula C6H14O3 and a molecular weight of 136.19 g/mol. Its IUPAC name is (2S,3R)-4,4-dideuterio-2-methylpentane-1,2,3-triol.

Molecular Properties

Compound Name(2S,3R)-4,4-dideuterio-2-methylpentane-1,2,3-triol
PubChem CID11007962
Molecular FormulaC6H14O3
Molecular Weight136.19 g/mol
Exact Mass136.11
IUPAC Name(2S,3R)-4,4-dideuterio-2-methylpentane-1,2,3-triol
SMILES[2H]C([2H])(C)[C@@H](O)[C@@](C)(O)CO
InChIInChI=1S/C6H14O3/c1-3-5(8)6(2,9)4-7/h5,7-9H,3-4H2,1-2H3/t5-,6+/m1/s1/i3D2
InChIKeyAHFMIUJCBUIHCI-SXSBMYDASA-N
XLogP-0.50
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2-(deuteriomethyl)butane-1,2,3,4-tetrol
CID 87921477
(2S,3S)-2-methyl-6-methylideneoctane-1,2,3,7,8-pentol
CID 100915932
(3R,4R,5S)-1,3,4,5,6-pentahydroxy-5-methylhexan-2-one
CID 102589824
1,3,4,5-tetrahydroxy-4-methylpentan-2-one
CID 130036294
ethanol;methanol;2-methylpropan-2-ol;propan-2-ol
CID 157184290
phosphono (2,3,4-trihydroxy-3-methylbutyl) hydrogen phosphate
CID 174720285
2-aminopentane-1,2,3-triol
CID 118484308
[(2R,3R)-1,2,3,4-tetrahydroxy-3-methylbutyl]phosphonic acid
CID 175270722
(2R)-3-hexyl-2-methyldecane-1,2-diol
CID 135254378
tris(propane-1,1,1-triol);bis(propane-1,2,3-triol)
CID 173016399
2,2-bis(hydroxymethyl)pentane-1,3-diol
CID 23108303
ethane-1,1,1,2-tetrol
CID 22259953

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4,4-dideuterio-2-methylpentane-1,2,3-triol?
The IUPAC name of (2S,3R)-4,4-dideuterio-2-methylpentane-1,2,3-triol (CID 11007962) is (2S,3R)-4,4-dideuterio-2-methylpentane-1,2,3-triol.
What is the SMILES notation for (2S,3R)-4,4-dideuterio-2-methylpentane-1,2,3-triol?
The canonical SMILES for (2S,3R)-4,4-dideuterio-2-methylpentane-1,2,3-triol is [2H]C([2H])(C)[C@@H](O)[C@@](C)(O)CO.
What is the InChIKey of (2S,3R)-4,4-dideuterio-2-methylpentane-1,2,3-triol?
The InChIKey is AHFMIUJCBUIHCI-SXSBMYDASA-N. The full InChI is InChI=1S/C6H14O3/c1-3-5(8)6(2,9)4-7/h5,7-9H,3-4H2,1-2H3/t5-,6+/m1/s1/i3D2.
What are the key properties of (2S,3R)-4,4-dideuterio-2-methylpentane-1,2,3-triol?
(2S,3R)-4,4-dideuterio-2-methylpentane-1,2,3-triol has a molecular weight of 136.19 g/mol, XLogP of -0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4,4-dideuterio-2-methylpentane-1,2,3-triol is sourced from PubChem (CID 11007962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).