ethyl 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propanoate

C15H20O4 — CID 53306704

IUPACethyl 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1CCO[C@H](c2ccccc2)O1
InChIInChI=1S/C15H20O4/c1-2-17-14(16)9-8-13-10-11-18-15(19-13)12-6-4-3-5-7-12/h3-7,13,15H,2,8-11H2,1H3/t13-,15+/m1/s1
InChIKeyCYYGRCANZGRWHJ-HIFRSBDPSA-N
MW264.32 g/mol
LogP2.83
Rot. Bonds5

About ethyl 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propanoate

ethyl 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propanoate (PubChem CID 53306704) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propanoate
PubChem CID53306704
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nameethyl 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1CCO[C@H](c2ccccc2)O1
InChIInChI=1S/C15H20O4/c1-2-17-14(16)9-8-13-10-11-18-15(19-13)12-6-4-3-5-7-12/h3-7,13,15H,2,8-11H2,1H3/t13-,15+/m1/s1
InChIKeyCYYGRCANZGRWHJ-HIFRSBDPSA-N
XLogP2.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propanoate 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 ethyl 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propanoate?
The IUPAC name of ethyl 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propanoate (CID 53306704) is ethyl 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propanoate?
The canonical SMILES for ethyl 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propanoate is CCOC(=O)CC[C@@H]1CCO[C@H](c2ccccc2)O1.
What is the InChIKey of ethyl 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propanoate?
The InChIKey is CYYGRCANZGRWHJ-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H20O4/c1-2-17-14(16)9-8-13-10-11-18-15(19-13)12-6-4-3-5-7-12/h3-7,13,15H,2,8-11H2,1H3/t13-,15+/m1/s1.
What are the key properties of ethyl 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propanoate?
ethyl 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propanoate has a molecular weight of 264.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propanoate is sourced from PubChem (CID 53306704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).