(2R,4S)-2-(4-chlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolane

C13H15ClO3 — CID 40532289

IUPAC(2R,4S)-2-(4-chlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolane
SMILESC=CCOC[C@H]1CO[C@@H](c2ccc(Cl)cc2)O1
InChIInChI=1S/C13H15ClO3/c1-2-7-15-8-12-9-16-13(17-12)10-3-5-11(14)6-4-10/h2-6,12-13H,1,7-9H2/t12-,13+/m0/s1
InChIKeyBPIMUDWIBMXRGS-QWHCGFSZSA-N
MW254.71 g/mol
LogP2.96
Rot. Bonds5

About (2R,4S)-2-(4-chlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolane

(2R,4S)-2-(4-chlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolane (PubChem CID 40532289) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is (2R,4S)-2-(4-chlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(2R,4S)-2-(4-chlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolane
PubChem CID40532289
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name(2R,4S)-2-(4-chlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolane
SMILESC=CCOC[C@H]1CO[C@@H](c2ccc(Cl)cc2)O1
InChIInChI=1S/C13H15ClO3/c1-2-7-15-8-12-9-16-13(17-12)10-3-5-11(14)6-4-10/h2-6,12-13H,1,7-9H2/t12-,13+/m0/s1
InChIKeyBPIMUDWIBMXRGS-QWHCGFSZSA-N
XLogP2.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(4-chlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolane?
The IUPAC name of (2R,4S)-2-(4-chlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolane (CID 40532289) is (2R,4S)-2-(4-chlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolane.
What is the SMILES notation for (2R,4S)-2-(4-chlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolane?
The canonical SMILES for (2R,4S)-2-(4-chlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolane is C=CCOC[C@H]1CO[C@@H](c2ccc(Cl)cc2)O1.
What is the InChIKey of (2R,4S)-2-(4-chlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolane?
The InChIKey is BPIMUDWIBMXRGS-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-2-7-15-8-12-9-16-13(17-12)10-3-5-11(14)6-4-10/h2-6,12-13H,1,7-9H2/t12-,13+/m0/s1.
What are the key properties of (2R,4S)-2-(4-chlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolane?
(2R,4S)-2-(4-chlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolane has a molecular weight of 254.71 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(4-chlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolane is sourced from PubChem (CID 40532289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).