diethyl (4S,5S)-2-phenyl-1,3-dioxolane-4,5-dicarboxylate

C15H18O6 — CID 700331

IUPACdiethyl (4S,5S)-2-phenyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@H]1OC(c2ccccc2)O[C@@H]1C(=O)OCC
InChIInChI=1S/C15H18O6/c1-3-18-13(16)11-12(14(17)19-4-2)21-15(20-11)10-8-6-5-7-9-10/h5-9,11-12,15H,3-4H2,1-2H3/t11-,12-/m0/s1
InChIKeyBAMBLLDJYZVARV-RYUDHWBXSA-N
MW294.30 g/mol
LogP1.60
Rot. Bonds5

About diethyl (4S,5S)-2-phenyl-1,3-dioxolane-4,5-dicarboxylate

diethyl (4S,5S)-2-phenyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 700331) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is diethyl (4S,5S)-2-phenyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S,5S)-2-phenyl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID700331
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Namediethyl (4S,5S)-2-phenyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@H]1OC(c2ccccc2)O[C@@H]1C(=O)OCC
InChIInChI=1S/C15H18O6/c1-3-18-13(16)11-12(14(17)19-4-2)21-15(20-11)10-8-6-5-7-9-10/h5-9,11-12,15H,3-4H2,1-2H3/t11-,12-/m0/s1
InChIKeyBAMBLLDJYZVARV-RYUDHWBXSA-N
XLogP1.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl (4S,5S)-2-phenyl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of diethyl (4S,5S)-2-phenyl-1,3-dioxolane-4,5-dicarboxylate (CID 700331) is diethyl (4S,5S)-2-phenyl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for diethyl (4S,5S)-2-phenyl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for diethyl (4S,5S)-2-phenyl-1,3-dioxolane-4,5-dicarboxylate is CCOC(=O)[C@H]1OC(c2ccccc2)O[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (4S,5S)-2-phenyl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is BAMBLLDJYZVARV-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H18O6/c1-3-18-13(16)11-12(14(17)19-4-2)21-15(20-11)10-8-6-5-7-9-10/h5-9,11-12,15H,3-4H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of diethyl (4S,5S)-2-phenyl-1,3-dioxolane-4,5-dicarboxylate?
diethyl (4S,5S)-2-phenyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 294.30 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S,5S)-2-phenyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 700331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).