(2S,4S)-4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane

C12H13ClO2 — CID 93475636

IUPAC(2S,4S)-4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane
SMILESClC[C@@H]1CO[C@H](/C=C/c2ccccc2)O1
InChIInChI=1S/C12H13ClO2/c13-8-11-9-14-12(15-11)7-6-10-4-2-1-3-5-10/h1-7,11-12H,8-9H2/b7-6+/t11-,12+/m1/s1
InChIKeyLTJFSXKYSVJBLM-JIVBQCDMSA-N
MW224.69 g/mol
LogP2.68
Rot. Bonds3

About (2S,4S)-4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane

(2S,4S)-4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane (PubChem CID 93475636) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is (2S,4S)-4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane.

Molecular Properties

Compound Name(2S,4S)-4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane
PubChem CID93475636
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name(2S,4S)-4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane
SMILESClC[C@@H]1CO[C@H](/C=C/c2ccccc2)O1
InChIInChI=1S/C12H13ClO2/c13-8-11-9-14-12(15-11)7-6-10-4-2-1-3-5-10/h1-7,11-12H,8-9H2/b7-6+/t11-,12+/m1/s1
InChIKeyLTJFSXKYSVJBLM-JIVBQCDMSA-N
XLogP2.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4S)-4-(chloromethyl)-2-[(E)-2-phenylethenyl]-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

Related Compounds

(2R,4R)-4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane
CID 92532420
4-[[(2R,4R)-2-[(E)-2-phenylethenyl]-1,3-dioxolan-4-yl]methyl]morpholine
CID 40548294
4-methyl-2-[(E)-2-phenylethenyl]-1,3-dioxolane
CID 6017272
(2S,4S)-4-methyl-2-[(E)-2-phenylethenyl]-1,3-dioxane
CID 93475595
2-(chloromethyl)oxirane;N,N'-dibenzylethane-1,2-diamine;ethane
CID 90707718
(3S,3aR,6R,6aR)-3,6-bis(2-phenylethenyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 170021549
5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3-dioxane
CID 6043851
(6S,7S,8aS)-6-methoxy-2-[(E)-2-phenylethenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 176586144
3-[(E)-2-phenylethenyl]oxetane
CID 132578776
N-[2-[(E)-2-phenylethenyl]-1,3-dioxan-5-yl]benzamide
CID 11312900
(2R,4R)-4-(chloromethyl)-2-(2-chlorophenyl)-1,3-dioxolane
CID 36690006
(2R)-2-[[4-[(E)-2-phenylethenyl]phenoxy]methyl]oxirane
CID 129392534

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane?
The IUPAC name of (2S,4S)-4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane (CID 93475636) is (2S,4S)-4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane.
What is the SMILES notation for (2S,4S)-4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane?
The canonical SMILES for (2S,4S)-4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane is ClC[C@@H]1CO[C@H](/C=C/c2ccccc2)O1.
What is the InChIKey of (2S,4S)-4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane?
The InChIKey is LTJFSXKYSVJBLM-JIVBQCDMSA-N. The full InChI is InChI=1S/C12H13ClO2/c13-8-11-9-14-12(15-11)7-6-10-4-2-1-3-5-10/h1-7,11-12H,8-9H2/b7-6+/t11-,12+/m1/s1.
What are the key properties of (2S,4S)-4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane?
(2S,4S)-4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane has a molecular weight of 224.69 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane is sourced from PubChem (CID 93475636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).