(4S,5R)-2,2,5-trimethyl-4-[(2R)-pent-4-en-2-yl]-1,3-dioxane

C12H22O2 — CID 71540763

IUPAC(4S,5R)-2,2,5-trimethyl-4-[(2R)-pent-4-en-2-yl]-1,3-dioxane
SMILESC=CC[C@@H](C)[C@@H]1OC(C)(C)OC[C@H]1C
InChIInChI=1S/C12H22O2/c1-6-7-9(2)11-10(3)8-13-12(4,5)14-11/h6,9-11H,1,7-8H2,2-5H3/t9-,10-,11+/m1/s1
InChIKeyIMIYBDCYPOUVAA-MXWKQRLJSA-N
MW198.31 g/mol
LogP2.99
Rot. Bonds3

About (4S,5R)-2,2,5-trimethyl-4-[(2R)-pent-4-en-2-yl]-1,3-dioxane

(4S,5R)-2,2,5-trimethyl-4-[(2R)-pent-4-en-2-yl]-1,3-dioxane (PubChem CID 71540763) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (4S,5R)-2,2,5-trimethyl-4-[(2R)-pent-4-en-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name(4S,5R)-2,2,5-trimethyl-4-[(2R)-pent-4-en-2-yl]-1,3-dioxane
PubChem CID71540763
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(4S,5R)-2,2,5-trimethyl-4-[(2R)-pent-4-en-2-yl]-1,3-dioxane
SMILESC=CC[C@@H](C)[C@@H]1OC(C)(C)OC[C@H]1C
InChIInChI=1S/C12H22O2/c1-6-7-9(2)11-10(3)8-13-12(4,5)14-11/h6,9-11H,1,7-8H2,2-5H3/t9-,10-,11+/m1/s1
InChIKeyIMIYBDCYPOUVAA-MXWKQRLJSA-N
XLogP2.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S,5R)-2,2,5-trimethyl-4-[(2R)-pent-4-en-2-yl]-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 (4S,5R)-2,2,5-trimethyl-4-[(2R)-pent-4-en-2-yl]-1,3-dioxane?
The IUPAC name of (4S,5R)-2,2,5-trimethyl-4-[(2R)-pent-4-en-2-yl]-1,3-dioxane (CID 71540763) is (4S,5R)-2,2,5-trimethyl-4-[(2R)-pent-4-en-2-yl]-1,3-dioxane.
What is the SMILES notation for (4S,5R)-2,2,5-trimethyl-4-[(2R)-pent-4-en-2-yl]-1,3-dioxane?
The canonical SMILES for (4S,5R)-2,2,5-trimethyl-4-[(2R)-pent-4-en-2-yl]-1,3-dioxane is C=CC[C@@H](C)[C@@H]1OC(C)(C)OC[C@H]1C.
What is the InChIKey of (4S,5R)-2,2,5-trimethyl-4-[(2R)-pent-4-en-2-yl]-1,3-dioxane?
The InChIKey is IMIYBDCYPOUVAA-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-7-9(2)11-10(3)8-13-12(4,5)14-11/h6,9-11H,1,7-8H2,2-5H3/t9-,10-,11+/m1/s1.
What are the key properties of (4S,5R)-2,2,5-trimethyl-4-[(2R)-pent-4-en-2-yl]-1,3-dioxane?
(4S,5R)-2,2,5-trimethyl-4-[(2R)-pent-4-en-2-yl]-1,3-dioxane has a molecular weight of 198.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2,2,5-trimethyl-4-[(2R)-pent-4-en-2-yl]-1,3-dioxane is sourced from PubChem (CID 71540763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).