(2S,4S,6S)-2-tert-butyl-4-methyl-6-prop-2-enyl-1,3-dioxane

C12H22O2 — CID 11745630

IUPAC(2S,4S,6S)-2-tert-butyl-4-methyl-6-prop-2-enyl-1,3-dioxane
SMILESC=CC[C@H]1C[C@H](C)O[C@H](C(C)(C)C)O1
InChIInChI=1S/C12H22O2/c1-6-7-10-8-9(2)13-11(14-10)12(3,4)5/h6,9-11H,1,7-8H2,2-5H3/t9-,10-,11-/m0/s1
InChIKeyKTRYTVUNTOQDCU-DCAQKATOSA-N
MW198.31 g/mol
LogP3.13
Rot. Bonds2

About (2S,4S,6S)-2-tert-butyl-4-methyl-6-prop-2-enyl-1,3-dioxane

(2S,4S,6S)-2-tert-butyl-4-methyl-6-prop-2-enyl-1,3-dioxane (PubChem CID 11745630) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (2S,4S,6S)-2-tert-butyl-4-methyl-6-prop-2-enyl-1,3-dioxane.

Molecular Properties

Compound Name(2S,4S,6S)-2-tert-butyl-4-methyl-6-prop-2-enyl-1,3-dioxane
PubChem CID11745630
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(2S,4S,6S)-2-tert-butyl-4-methyl-6-prop-2-enyl-1,3-dioxane
SMILESC=CC[C@H]1C[C@H](C)O[C@H](C(C)(C)C)O1
InChIInChI=1S/C12H22O2/c1-6-7-10-8-9(2)13-11(14-10)12(3,4)5/h6,9-11H,1,7-8H2,2-5H3/t9-,10-,11-/m0/s1
InChIKeyKTRYTVUNTOQDCU-DCAQKATOSA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,4S,6S)-2-tert-butyl-4-methyl-6-prop-2-enyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-2-tert-butyl-4-methyl-6-prop-2-enyl-1,3-dioxane?
The IUPAC name of (2S,4S,6S)-2-tert-butyl-4-methyl-6-prop-2-enyl-1,3-dioxane (CID 11745630) is (2S,4S,6S)-2-tert-butyl-4-methyl-6-prop-2-enyl-1,3-dioxane.
What is the SMILES notation for (2S,4S,6S)-2-tert-butyl-4-methyl-6-prop-2-enyl-1,3-dioxane?
The canonical SMILES for (2S,4S,6S)-2-tert-butyl-4-methyl-6-prop-2-enyl-1,3-dioxane is C=CC[C@H]1C[C@H](C)O[C@H](C(C)(C)C)O1.
What is the InChIKey of (2S,4S,6S)-2-tert-butyl-4-methyl-6-prop-2-enyl-1,3-dioxane?
The InChIKey is KTRYTVUNTOQDCU-DCAQKATOSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-7-10-8-9(2)13-11(14-10)12(3,4)5/h6,9-11H,1,7-8H2,2-5H3/t9-,10-,11-/m0/s1.
What are the key properties of (2S,4S,6S)-2-tert-butyl-4-methyl-6-prop-2-enyl-1,3-dioxane?
(2S,4S,6S)-2-tert-butyl-4-methyl-6-prop-2-enyl-1,3-dioxane has a molecular weight of 198.31 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-2-tert-butyl-4-methyl-6-prop-2-enyl-1,3-dioxane is sourced from PubChem (CID 11745630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).