[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-3-triphenylstannylprop-2-enoate

C27H26O4Sn — CID 10626115

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-3-triphenylstannylprop-2-enoate
SMILESCC1(C)COC(=O)[C@@H]1OC(=O)/C=C/[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C9H11O4.3C6H5.Sn/c1-4-6(10)13-7-8(11)12-5-9(7,2)3;3*1-2-4-6-5-3-1;/h1,4,7H,5H2,2-3H3;3*1-5H;/t7-;;;;/m0..../s1
InChIKeyZRJIWJQADSUXQJ-HEDVWWMMSA-N
MW533.21 g/mol
LogP2.75
Rot. Bonds6

About [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-3-triphenylstannylprop-2-enoate

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-3-triphenylstannylprop-2-enoate (PubChem CID 10626115) has the molecular formula C27H26O4Sn and a molecular weight of 533.21 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-3-triphenylstannylprop-2-enoate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-3-triphenylstannylprop-2-enoate
PubChem CID10626115
Molecular FormulaC27H26O4Sn
Molecular Weight533.21 g/mol
Exact Mass534.09
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-3-triphenylstannylprop-2-enoate
SMILESCC1(C)COC(=O)[C@@H]1OC(=O)/C=C/[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C9H11O4.3C6H5.Sn/c1-4-6(10)13-7-8(11)12-5-9(7,2)3;3*1-2-4-6-5-3-1;/h1,4,7H,5H2,2-3H3;3*1-5H;/t7-;;;;/m0..../s1
InChIKeyZRJIWJQADSUXQJ-HEDVWWMMSA-N
XLogP2.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.21
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-3-triphenylstannylprop-2-enoate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-3-triphenylstannylprop-2-enoate (CID 10626115) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-3-triphenylstannylprop-2-enoate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-3-triphenylstannylprop-2-enoate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-3-triphenylstannylprop-2-enoate is CC1(C)COC(=O)[C@@H]1OC(=O)/C=C/[Sn](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-3-triphenylstannylprop-2-enoate?
The InChIKey is ZRJIWJQADSUXQJ-HEDVWWMMSA-N. The full InChI is InChI=1S/C9H11O4.3C6H5.Sn/c1-4-6(10)13-7-8(11)12-5-9(7,2)3;3*1-2-4-6-5-3-1;/h1,4,7H,5H2,2-3H3;3*1-5H;/t7-;;;;/m0..../s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-3-triphenylstannylprop-2-enoate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-3-triphenylstannylprop-2-enoate has a molecular weight of 533.21 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-3-triphenylstannylprop-2-enoate is sourced from PubChem (CID 10626115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).