(4R)-4-(chloromethyl)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolane

C12H21ClO4 — CID 135040163

IUPAC(4R)-4-(chloromethyl)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=CC[C@H](OCOC)C1OC(C)(C)O[C@H]1CCl
InChIInChI=1S/C12H21ClO4/c1-5-6-9(15-8-14-4)11-10(7-13)16-12(2,3)17-11/h5,9-11H,1,6-8H2,2-4H3/t9-,10-,11?/m0/s1
InChIKeyLXXWZXMNVYFUOH-QRHSGQBVSA-N
MW264.75 g/mol
LogP2.31
Rot. Bonds7

About (4R)-4-(chloromethyl)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolane

(4R)-4-(chloromethyl)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 135040163) has the molecular formula C12H21ClO4 and a molecular weight of 264.75 g/mol. Its IUPAC name is (4R)-4-(chloromethyl)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-4-(chloromethyl)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID135040163
Molecular FormulaC12H21ClO4
Molecular Weight264.75 g/mol
Exact Mass264.11
IUPAC Name(4R)-4-(chloromethyl)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=CC[C@H](OCOC)C1OC(C)(C)O[C@H]1CCl
InChIInChI=1S/C12H21ClO4/c1-5-6-9(15-8-14-4)11-10(7-13)16-12(2,3)17-11/h5,9-11H,1,6-8H2,2-4H3/t9-,10-,11?/m0/s1
InChIKeyLXXWZXMNVYFUOH-QRHSGQBVSA-N
XLogP2.31
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R)-4-(chloromethyl)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolane 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 (4R)-4-(chloromethyl)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R)-4-(chloromethyl)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolane (CID 135040163) is (4R)-4-(chloromethyl)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R)-4-(chloromethyl)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R)-4-(chloromethyl)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolane is C=CC[C@H](OCOC)C1OC(C)(C)O[C@H]1CCl.
What is the InChIKey of (4R)-4-(chloromethyl)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is LXXWZXMNVYFUOH-QRHSGQBVSA-N. The full InChI is InChI=1S/C12H21ClO4/c1-5-6-9(15-8-14-4)11-10(7-13)16-12(2,3)17-11/h5,9-11H,1,6-8H2,2-4H3/t9-,10-,11?/m0/s1.
What are the key properties of (4R)-4-(chloromethyl)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolane?
(4R)-4-(chloromethyl)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 264.75 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(chloromethyl)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 135040163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).