(2S,6R)-2,6-dimethyl-1,3-dioxane-4,4-diol

C6H12O4 — CID 168678286

IUPAC(2S,6R)-2,6-dimethyl-1,3-dioxane-4,4-diol
SMILESC[C@H]1O[C@H](C)CC(O)(O)O1
InChIInChI=1S/C6H12O4/c1-4-3-6(7,8)10-5(2)9-4/h4-5,7-8H,3H2,1-2H3/t4-,5+/m1/s1
InChIKeyLLPWZEAIWVWWNV-UHNVWZDZSA-N
MW148.16 g/mol
LogP-0.20
Rot. Bonds

About (2S,6R)-2,6-dimethyl-1,3-dioxane-4,4-diol

(2S,6R)-2,6-dimethyl-1,3-dioxane-4,4-diol (PubChem CID 168678286) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is (2S,6R)-2,6-dimethyl-1,3-dioxane-4,4-diol.

Molecular Properties

Compound Name(2S,6R)-2,6-dimethyl-1,3-dioxane-4,4-diol
PubChem CID168678286
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Name(2S,6R)-2,6-dimethyl-1,3-dioxane-4,4-diol
SMILESC[C@H]1O[C@H](C)CC(O)(O)O1
InChIInChI=1S/C6H12O4/c1-4-3-6(7,8)10-5(2)9-4/h4-5,7-8H,3H2,1-2H3/t4-,5+/m1/s1
InChIKeyLLPWZEAIWVWWNV-UHNVWZDZSA-N
XLogP-0.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-dimethyl-1,3-dioxane-4,4-diol?
The IUPAC name of (2S,6R)-2,6-dimethyl-1,3-dioxane-4,4-diol (CID 168678286) is (2S,6R)-2,6-dimethyl-1,3-dioxane-4,4-diol.
What is the SMILES notation for (2S,6R)-2,6-dimethyl-1,3-dioxane-4,4-diol?
The canonical SMILES for (2S,6R)-2,6-dimethyl-1,3-dioxane-4,4-diol is C[C@H]1O[C@H](C)CC(O)(O)O1.
What is the InChIKey of (2S,6R)-2,6-dimethyl-1,3-dioxane-4,4-diol?
The InChIKey is LLPWZEAIWVWWNV-UHNVWZDZSA-N. The full InChI is InChI=1S/C6H12O4/c1-4-3-6(7,8)10-5(2)9-4/h4-5,7-8H,3H2,1-2H3/t4-,5+/m1/s1.
What are the key properties of (2S,6R)-2,6-dimethyl-1,3-dioxane-4,4-diol?
(2S,6R)-2,6-dimethyl-1,3-dioxane-4,4-diol has a molecular weight of 148.16 g/mol, XLogP of -0.20, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2,6-dimethyl-1,3-dioxane-4,4-diol is sourced from PubChem (CID 168678286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).