(4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane

C10H18O2 — CID 11957882

IUPAC(4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane
SMILESC=C[C@@H](C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C10H18O2/c1-5-8(2)9-6-7-11-10(3,4)12-9/h5,8-9H,1,6-7H2,2-4H3/t8-,9+/m1/s1
InChIKeyIBBMCBFBYKEJAK-BDAKNGLRSA-N
MW170.25 g/mol
LogP2.35
Rot. Bonds2

About (4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane

(4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane (PubChem CID 11957882) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name(4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane
PubChem CID11957882
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane
SMILESC=C[C@@H](C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C10H18O2/c1-5-8(2)9-6-7-11-10(3,4)12-9/h5,8-9H,1,6-7H2,2-4H3/t8-,9+/m1/s1
InChIKeyIBBMCBFBYKEJAK-BDAKNGLRSA-N
XLogP2.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-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)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane?
The IUPAC name of (4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane (CID 11957882) is (4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane.
What is the SMILES notation for (4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane?
The canonical SMILES for (4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane is C=C[C@@H](C)[C@@H]1CCOC(C)(C)O1.
What is the InChIKey of (4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane?
The InChIKey is IBBMCBFBYKEJAK-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-8(2)9-6-7-11-10(3,4)12-9/h5,8-9H,1,6-7H2,2-4H3/t8-,9+/m1/s1.
What are the key properties of (4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane?
(4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane has a molecular weight of 170.25 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 11957882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).