methyl (2R)-2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylate

C19H16O5 — CID 139584357

IUPACmethyl (2R)-2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)OC(=O)C(=Cc2ccccc2)O1
InChIInChI=1S/C19H16O5/c1-22-18(21)19(13-15-10-6-3-7-11-15)23-16(17(20)24-19)12-14-8-4-2-5-9-14/h2-12H,13H2,1H3/t19-/m1/s1
InChIKeyXHOGLUPLOPHVCD-LJQANCHMSA-N
MW324.33 g/mol
LogP2.71
Rot. Bonds4

About methyl (2R)-2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylate

methyl (2R)-2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylate (PubChem CID 139584357) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is methyl (2R)-2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylate
PubChem CID139584357
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Namemethyl (2R)-2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)OC(=O)C(=Cc2ccccc2)O1
InChIInChI=1S/C19H16O5/c1-22-18(21)19(13-15-10-6-3-7-11-15)23-16(17(20)24-19)12-14-8-4-2-5-9-14/h2-12H,13H2,1H3/t19-/m1/s1
InChIKeyXHOGLUPLOPHVCD-LJQANCHMSA-N
XLogP2.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylate?
The IUPAC name of methyl (2R)-2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylate (CID 139584357) is methyl (2R)-2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylate.
What is the SMILES notation for methyl (2R)-2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylate?
The canonical SMILES for methyl (2R)-2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylate is COC(=O)[C@@]1(Cc2ccccc2)OC(=O)C(=Cc2ccccc2)O1.
What is the InChIKey of methyl (2R)-2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylate?
The InChIKey is XHOGLUPLOPHVCD-LJQANCHMSA-N. The full InChI is InChI=1S/C19H16O5/c1-22-18(21)19(13-15-10-6-3-7-11-15)23-16(17(20)24-19)12-14-8-4-2-5-9-14/h2-12H,13H2,1H3/t19-/m1/s1.
What are the key properties of methyl (2R)-2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylate?
methyl (2R)-2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylate is sourced from PubChem (CID 139584357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).