(2R,3R,4R,5S)-2-[(E)-2-(2-bromophenyl)ethenyl]-4-[dimethyl(phenyl)silyl]-5-(methoxymethyl)oxolane-3-carbaldehyde

C23H27BrO3Si — CID 51039496

IUPAC(2R,3R,4R,5S)-2-[(E)-2-(2-bromophenyl)ethenyl]-4-[dimethyl(phenyl)silyl]-5-(methoxymethyl)oxolane-3-carbaldehyde
SMILESCOC[C@@H]1O[C@H](/C=C/c2ccccc2Br)[C@H](C=O)[C@H]1[Si](C)(C)c1ccccc1
InChIInChI=1S/C23H27BrO3Si/c1-26-16-22-23(28(2,3)18-10-5-4-6-11-18)19(15-25)21(27-22)14-13-17-9-7-8-12-20(17)24/h4-15,19,21-23H,16H2,1-3H3/b14-13+/t19-,21+,22-,23+/m0/s1
InChIKeyZUYWLTVWGPZDGS-CMEFCSHJSA-N
MW459.46 g/mol
LogP4.68
Rot. Bonds7

About (2R,3R,4R,5S)-2-[(E)-2-(2-bromophenyl)ethenyl]-4-[dimethyl(phenyl)silyl]-5-(methoxymethyl)oxolane-3-carbaldehyde

(2R,3R,4R,5S)-2-[(E)-2-(2-bromophenyl)ethenyl]-4-[dimethyl(phenyl)silyl]-5-(methoxymethyl)oxolane-3-carbaldehyde (PubChem CID 51039496) has the molecular formula C23H27BrO3Si and a molecular weight of 459.46 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[(E)-2-(2-bromophenyl)ethenyl]-4-[dimethyl(phenyl)silyl]-5-(methoxymethyl)oxolane-3-carbaldehyde.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[(E)-2-(2-bromophenyl)ethenyl]-4-[dimethyl(phenyl)silyl]-5-(methoxymethyl)oxolane-3-carbaldehyde
PubChem CID51039496
Molecular FormulaC23H27BrO3Si
Molecular Weight459.46 g/mol
Exact Mass458.09
IUPAC Name(2R,3R,4R,5S)-2-[(E)-2-(2-bromophenyl)ethenyl]-4-[dimethyl(phenyl)silyl]-5-(methoxymethyl)oxolane-3-carbaldehyde
SMILESCOC[C@@H]1O[C@H](/C=C/c2ccccc2Br)[C@H](C=O)[C@H]1[Si](C)(C)c1ccccc1
InChIInChI=1S/C23H27BrO3Si/c1-26-16-22-23(28(2,3)18-10-5-4-6-11-18)19(15-25)21(27-22)14-13-17-9-7-8-12-20(17)24/h4-15,19,21-23H,16H2,1-3H3/b14-13+/t19-,21+,22-,23+/m0/s1
InChIKeyZUYWLTVWGPZDGS-CMEFCSHJSA-N
XLogP4.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[(E)-2-(2-bromophenyl)ethenyl]-4-[dimethyl(phenyl)silyl]-5-(methoxymethyl)oxolane-3-carbaldehyde?
The IUPAC name of (2R,3R,4R,5S)-2-[(E)-2-(2-bromophenyl)ethenyl]-4-[dimethyl(phenyl)silyl]-5-(methoxymethyl)oxolane-3-carbaldehyde (CID 51039496) is (2R,3R,4R,5S)-2-[(E)-2-(2-bromophenyl)ethenyl]-4-[dimethyl(phenyl)silyl]-5-(methoxymethyl)oxolane-3-carbaldehyde.
What is the SMILES notation for (2R,3R,4R,5S)-2-[(E)-2-(2-bromophenyl)ethenyl]-4-[dimethyl(phenyl)silyl]-5-(methoxymethyl)oxolane-3-carbaldehyde?
The canonical SMILES for (2R,3R,4R,5S)-2-[(E)-2-(2-bromophenyl)ethenyl]-4-[dimethyl(phenyl)silyl]-5-(methoxymethyl)oxolane-3-carbaldehyde is COC[C@@H]1O[C@H](/C=C/c2ccccc2Br)[C@H](C=O)[C@H]1[Si](C)(C)c1ccccc1.
What is the InChIKey of (2R,3R,4R,5S)-2-[(E)-2-(2-bromophenyl)ethenyl]-4-[dimethyl(phenyl)silyl]-5-(methoxymethyl)oxolane-3-carbaldehyde?
The InChIKey is ZUYWLTVWGPZDGS-CMEFCSHJSA-N. The full InChI is InChI=1S/C23H27BrO3Si/c1-26-16-22-23(28(2,3)18-10-5-4-6-11-18)19(15-25)21(27-22)14-13-17-9-7-8-12-20(17)24/h4-15,19,21-23H,16H2,1-3H3/b14-13+/t19-,21+,22-,23+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[(E)-2-(2-bromophenyl)ethenyl]-4-[dimethyl(phenyl)silyl]-5-(methoxymethyl)oxolane-3-carbaldehyde?
(2R,3R,4R,5S)-2-[(E)-2-(2-bromophenyl)ethenyl]-4-[dimethyl(phenyl)silyl]-5-(methoxymethyl)oxolane-3-carbaldehyde has a molecular weight of 459.46 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[(E)-2-(2-bromophenyl)ethenyl]-4-[dimethyl(phenyl)silyl]-5-(methoxymethyl)oxolane-3-carbaldehyde is sourced from PubChem (CID 51039496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).