diethyl 5-hydroxy-5-(4-nitrophenyl)-3-phenyloxolane-2,2-dicarboxylate

C22H23NO8 — CID 56927360

IUPACdiethyl 5-hydroxy-5-(4-nitrophenyl)-3-phenyloxolane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)OC(O)(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1
InChIInChI=1S/C22H23NO8/c1-3-29-19(24)22(20(25)30-4-2)18(15-8-6-5-7-9-15)14-21(26,31-22)16-10-12-17(13-11-16)23(27)28/h5-13,18,26H,3-4,14H2,1-2H3
InChIKeyNBMJLEVBJIRCQD-UHFFFAOYSA-N
MW429.43 g/mol
LogP2.81
Rot. Bonds7

About diethyl 5-hydroxy-5-(4-nitrophenyl)-3-phenyloxolane-2,2-dicarboxylate

diethyl 5-hydroxy-5-(4-nitrophenyl)-3-phenyloxolane-2,2-dicarboxylate (PubChem CID 56927360) has the molecular formula C22H23NO8 and a molecular weight of 429.43 g/mol. Its IUPAC name is diethyl 5-hydroxy-5-(4-nitrophenyl)-3-phenyloxolane-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-hydroxy-5-(4-nitrophenyl)-3-phenyloxolane-2,2-dicarboxylate
PubChem CID56927360
Molecular FormulaC22H23NO8
Molecular Weight429.43 g/mol
Exact Mass429.14
IUPAC Namediethyl 5-hydroxy-5-(4-nitrophenyl)-3-phenyloxolane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)OC(O)(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1
InChIInChI=1S/C22H23NO8/c1-3-29-19(24)22(20(25)30-4-2)18(15-8-6-5-7-9-15)14-21(26,31-22)16-10-12-17(13-11-16)23(27)28/h5-13,18,26H,3-4,14H2,1-2H3
InChIKeyNBMJLEVBJIRCQD-UHFFFAOYSA-N
XLogP2.81
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-hydroxy-5-(4-nitrophenyl)-3-phenyloxolane-2,2-dicarboxylate?
The IUPAC name of diethyl 5-hydroxy-5-(4-nitrophenyl)-3-phenyloxolane-2,2-dicarboxylate (CID 56927360) is diethyl 5-hydroxy-5-(4-nitrophenyl)-3-phenyloxolane-2,2-dicarboxylate.
What is the SMILES notation for diethyl 5-hydroxy-5-(4-nitrophenyl)-3-phenyloxolane-2,2-dicarboxylate?
The canonical SMILES for diethyl 5-hydroxy-5-(4-nitrophenyl)-3-phenyloxolane-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)OC(O)(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1.
What is the InChIKey of diethyl 5-hydroxy-5-(4-nitrophenyl)-3-phenyloxolane-2,2-dicarboxylate?
The InChIKey is NBMJLEVBJIRCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO8/c1-3-29-19(24)22(20(25)30-4-2)18(15-8-6-5-7-9-15)14-21(26,31-22)16-10-12-17(13-11-16)23(27)28/h5-13,18,26H,3-4,14H2,1-2H3.
What are the key properties of diethyl 5-hydroxy-5-(4-nitrophenyl)-3-phenyloxolane-2,2-dicarboxylate?
diethyl 5-hydroxy-5-(4-nitrophenyl)-3-phenyloxolane-2,2-dicarboxylate has a molecular weight of 429.43 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-hydroxy-5-(4-nitrophenyl)-3-phenyloxolane-2,2-dicarboxylate is sourced from PubChem (CID 56927360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).