1-[(2R,4R)-4-tert-butyl-1,3-dioxan-2-yl]ethanone

C10H18O3 — CID 101153094

IUPAC1-[(2R,4R)-4-tert-butyl-1,3-dioxan-2-yl]ethanone
SMILESCC(=O)[C@@H]1OCC[C@H](C(C)(C)C)O1
InChIInChI=1S/C10H18O3/c1-7(11)9-12-6-5-8(13-9)10(2,3)4/h8-9H,5-6H2,1-4H3/t8-,9-/m1/s1
InChIKeyRDAVMNBLVJNABN-RKDXNWHRSA-N
MW186.25 g/mol
LogP1.75
Rot. Bonds1

About 1-[(2R,4R)-4-tert-butyl-1,3-dioxan-2-yl]ethanone

1-[(2R,4R)-4-tert-butyl-1,3-dioxan-2-yl]ethanone (PubChem CID 101153094) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-[(2R,4R)-4-tert-butyl-1,3-dioxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4R)-4-tert-butyl-1,3-dioxan-2-yl]ethanone
PubChem CID101153094
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name1-[(2R,4R)-4-tert-butyl-1,3-dioxan-2-yl]ethanone
SMILESCC(=O)[C@@H]1OCC[C@H](C(C)(C)C)O1
InChIInChI=1S/C10H18O3/c1-7(11)9-12-6-5-8(13-9)10(2,3)4/h8-9H,5-6H2,1-4H3/t8-,9-/m1/s1
InChIKeyRDAVMNBLVJNABN-RKDXNWHRSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,4R)-4-tert-butyl-1,3-dioxan-2-yl]ethanone with MolForge

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Related Compounds

4-Tert-butyl-2-methyl-1,3-dioxane
CID 126735463
1-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]-3,3-dimethylbutan-2-one
CID 13800985
(4S)-2,2-dimethyl-4-propan-2-yl-1,3-dioxan-5-one
CID 14335024
4-(1,3-Dioxan-2-yl)-4-methylpentan-2-one
CID 71412100
3,3-dimethyl-1-(tetrahydro-2H-pyran-2-yloxy)-butan-2-one
CID 10976504
2,2-Dimethyl-4-propan-2-yl-1,3-dioxan-5-one
CID 14335023
5,5-Dimethyl-4-propan-2-yl-1,3-dioxane-2-carbaldehyde
CID 14401442
1-(5,5-Dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)ethanone
CID 56620797
2,4-Ditert-butyl-1,3-dioxane
CID 57660029
4-Tert-butyl-6-methoxy-2,2-dimethyl-1,3-dioxane
CID 58462342
2,4-Ditert-butyl-5,5-dideuterio-4-protio-6,6-ditritio-1,3-dioxane
CID 59096425
4-Tert-butyl-2-ethyl-1,3-dioxane
CID 89195446

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-4-tert-butyl-1,3-dioxan-2-yl]ethanone?
The IUPAC name of 1-[(2R,4R)-4-tert-butyl-1,3-dioxan-2-yl]ethanone (CID 101153094) is 1-[(2R,4R)-4-tert-butyl-1,3-dioxan-2-yl]ethanone.
What is the SMILES notation for 1-[(2R,4R)-4-tert-butyl-1,3-dioxan-2-yl]ethanone?
The canonical SMILES for 1-[(2R,4R)-4-tert-butyl-1,3-dioxan-2-yl]ethanone is CC(=O)[C@@H]1OCC[C@H](C(C)(C)C)O1.
What is the InChIKey of 1-[(2R,4R)-4-tert-butyl-1,3-dioxan-2-yl]ethanone?
The InChIKey is RDAVMNBLVJNABN-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H18O3/c1-7(11)9-12-6-5-8(13-9)10(2,3)4/h8-9H,5-6H2,1-4H3/t8-,9-/m1/s1.
What are the key properties of 1-[(2R,4R)-4-tert-butyl-1,3-dioxan-2-yl]ethanone?
1-[(2R,4R)-4-tert-butyl-1,3-dioxan-2-yl]ethanone has a molecular weight of 186.25 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-4-tert-butyl-1,3-dioxan-2-yl]ethanone is sourced from PubChem (CID 101153094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).