(4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3,3-dimethyloxolan-2-one

C33H43NO2Si — CID 15928550

IUPAC(4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3,3-dimethyloxolan-2-one
SMILESCC(C)C[C@@H]([C@@H]1OC(=O)C(C)(C)[C@H]1[Si](C)(C)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C33H43NO2Si/c1-25(2)22-29(34(23-26-16-10-7-11-17-26)24-27-18-12-8-13-19-27)30-31(33(3,4)32(35)36-30)37(5,6)28-20-14-9-15-21-28/h7-21,25,29-31H,22-24H2,1-6H3/t29-,30-,31-/m0/s1
InChIKeyQLRURKCRGSIWJV-CHQNGUEUSA-N
MW513.80 g/mol
LogP7.04
Rot. Bonds10

About (4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3,3-dimethyloxolan-2-one

(4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3,3-dimethyloxolan-2-one (PubChem CID 15928550) has the molecular formula C33H43NO2Si and a molecular weight of 513.80 g/mol. Its IUPAC name is (4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3,3-dimethyloxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3,3-dimethyloxolan-2-one
PubChem CID15928550
Molecular FormulaC33H43NO2Si
Molecular Weight513.80 g/mol
Exact Mass513.31
IUPAC Name(4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3,3-dimethyloxolan-2-one
SMILESCC(C)C[C@@H]([C@@H]1OC(=O)C(C)(C)[C@H]1[Si](C)(C)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C33H43NO2Si/c1-25(2)22-29(34(23-26-16-10-7-11-17-26)24-27-18-12-8-13-19-27)30-31(33(3,4)32(35)36-30)37(5,6)28-20-14-9-15-21-28/h7-21,25,29-31H,22-24H2,1-6H3/t29-,30-,31-/m0/s1
InChIKeyQLRURKCRGSIWJV-CHQNGUEUSA-N
XLogP7.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.80
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3,3-dimethyloxolan-2-one?
The IUPAC name of (4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3,3-dimethyloxolan-2-one (CID 15928550) is (4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3,3-dimethyloxolan-2-one.
What is the SMILES notation for (4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3,3-dimethyloxolan-2-one?
The canonical SMILES for (4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3,3-dimethyloxolan-2-one is CC(C)C[C@@H]([C@@H]1OC(=O)C(C)(C)[C@H]1[Si](C)(C)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3,3-dimethyloxolan-2-one?
The InChIKey is QLRURKCRGSIWJV-CHQNGUEUSA-N. The full InChI is InChI=1S/C33H43NO2Si/c1-25(2)22-29(34(23-26-16-10-7-11-17-26)24-27-18-12-8-13-19-27)30-31(33(3,4)32(35)36-30)37(5,6)28-20-14-9-15-21-28/h7-21,25,29-31H,22-24H2,1-6H3/t29-,30-,31-/m0/s1.
What are the key properties of (4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3,3-dimethyloxolan-2-one?
(4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3,3-dimethyloxolan-2-one has a molecular weight of 513.80 g/mol, XLogP of 7.04, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3,3-dimethyloxolan-2-one is sourced from PubChem (CID 15928550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).