6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxin-4-one

C8H12O4 — CID 14546608

IUPAC6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESC[C@H](O)C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C8H12O4/c1-5(9)6-4-7(10)12-8(2,3)11-6/h4-5,9H,1-3H3/t5-/m0/s1
InChIKeyZZILAJHPAKBAIP-YFKPBYRVSA-N
MW172.18 g/mol
LogP0.56
Rot. Bonds1

About 6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxin-4-one

6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 14546608) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID14546608
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESC[C@H](O)C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C8H12O4/c1-5(9)6-4-7(10)12-8(2,3)11-6/h4-5,9H,1-3H3/t5-/m0/s1
InChIKeyZZILAJHPAKBAIP-YFKPBYRVSA-N
XLogP0.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxin-4-one (CID 14546608) is 6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxin-4-one is C[C@H](O)C1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is ZZILAJHPAKBAIP-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(9)6-4-7(10)12-8(2,3)11-6/h4-5,9H,1-3H3/t5-/m0/s1.
What are the key properties of 6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 172.18 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 14546608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).