3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione

C22H20O4 — CID 69134277

IUPAC3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione
SMILESO=C1OC(CCc2ccccc2)C(=O)C1=C(O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C22H20O4/c23-20(17-13-16(17)15-9-5-2-6-10-15)19-21(24)18(26-22(19)25)12-11-14-7-3-1-4-8-14/h1-10,16-18,23H,11-13H2/t16-,17+,18?/m0/s1
InChIKeyTZQSARNSMZZYFO-MYFVLZFPSA-N
MW348.40 g/mol
LogP3.73
Rot. Bonds5

About 3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione

3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione (PubChem CID 69134277) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione
PubChem CID69134277
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione
SMILESO=C1OC(CCc2ccccc2)C(=O)C1=C(O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C22H20O4/c23-20(17-13-16(17)15-9-5-2-6-10-15)19-21(24)18(26-22(19)25)12-11-14-7-3-1-4-8-14/h1-10,16-18,23H,11-13H2/t16-,17+,18?/m0/s1
InChIKeyTZQSARNSMZZYFO-MYFVLZFPSA-N
XLogP3.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
The IUPAC name of 3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione (CID 69134277) is 3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione.
What is the SMILES notation for 3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
The canonical SMILES for 3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione is O=C1OC(CCc2ccccc2)C(=O)C1=C(O)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of 3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
The InChIKey is TZQSARNSMZZYFO-MYFVLZFPSA-N. The full InChI is InChI=1S/C22H20O4/c23-20(17-13-16(17)15-9-5-2-6-10-15)19-21(24)18(26-22(19)25)12-11-14-7-3-1-4-8-14/h1-10,16-18,23H,11-13H2/t16-,17+,18?/m0/s1.
What are the key properties of 3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione has a molecular weight of 348.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione is sourced from PubChem (CID 69134277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).