1-[(4R,6S)-6-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one

C9H16O4 — CID 118983447

IUPAC1-[(4R,6S)-6-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one
SMILESCC(=O)C[C@H]1C[C@@H](O)OC(C)(C)O1
InChIInChI=1S/C9H16O4/c1-6(10)4-7-5-8(11)13-9(2,3)12-7/h7-8,11H,4-5H2,1-3H3/t7-,8-/m0/s1
InChIKeySKOOYCIVZBRYPQ-YUMQZZPRSA-N
MW188.22 g/mol
LogP0.83
Rot. Bonds2

About 1-[(4R,6S)-6-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one

1-[(4R,6S)-6-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one (PubChem CID 118983447) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 1-[(4R,6S)-6-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[(4R,6S)-6-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one
PubChem CID118983447
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name1-[(4R,6S)-6-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one
SMILESCC(=O)C[C@H]1C[C@@H](O)OC(C)(C)O1
InChIInChI=1S/C9H16O4/c1-6(10)4-7-5-8(11)13-9(2,3)12-7/h7-8,11H,4-5H2,1-3H3/t7-,8-/m0/s1
InChIKeySKOOYCIVZBRYPQ-YUMQZZPRSA-N
XLogP0.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,6S)-6-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one?
The IUPAC name of 1-[(4R,6S)-6-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one (CID 118983447) is 1-[(4R,6S)-6-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one.
What is the SMILES notation for 1-[(4R,6S)-6-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one?
The canonical SMILES for 1-[(4R,6S)-6-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one is CC(=O)C[C@H]1C[C@@H](O)OC(C)(C)O1.
What is the InChIKey of 1-[(4R,6S)-6-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one?
The InChIKey is SKOOYCIVZBRYPQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(10)4-7-5-8(11)13-9(2,3)12-7/h7-8,11H,4-5H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of 1-[(4R,6S)-6-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one?
1-[(4R,6S)-6-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one has a molecular weight of 188.22 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,6S)-6-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one is sourced from PubChem (CID 118983447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).