(4R,5R)-3-(oxan-2-yloxy)-5-[(S)-oxan-2-yloxy(phenyl)methyl]-4-phenylpyrrolidin-2-one

C27H33NO5 — CID 58679511

IUPAC(4R,5R)-3-(oxan-2-yloxy)-5-[(S)-oxan-2-yloxy(phenyl)methyl]-4-phenylpyrrolidin-2-one
SMILESO=C1N[C@@H]([C@@H](OC2CCCCO2)c2ccccc2)[C@@H](c2ccccc2)C1OC1CCCCO1
InChIInChI=1S/C27H33NO5/c29-27-26(33-22-16-8-10-18-31-22)23(19-11-3-1-4-12-19)24(28-27)25(20-13-5-2-6-14-20)32-21-15-7-9-17-30-21/h1-6,11-14,21-26H,7-10,15-18H2,(H,28,29)/t21?,22?,23-,24-,25+,26?/m1/s1
InChIKeyMIHTVAFJEJRYJY-OXTXPCSTSA-N
MW451.56 g/mol
LogP4.46
Rot. Bonds7

About (4R,5R)-3-(oxan-2-yloxy)-5-[(S)-oxan-2-yloxy(phenyl)methyl]-4-phenylpyrrolidin-2-one

(4R,5R)-3-(oxan-2-yloxy)-5-[(S)-oxan-2-yloxy(phenyl)methyl]-4-phenylpyrrolidin-2-one (PubChem CID 58679511) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is (4R,5R)-3-(oxan-2-yloxy)-5-[(S)-oxan-2-yloxy(phenyl)methyl]-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-3-(oxan-2-yloxy)-5-[(S)-oxan-2-yloxy(phenyl)methyl]-4-phenylpyrrolidin-2-one
PubChem CID58679511
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name(4R,5R)-3-(oxan-2-yloxy)-5-[(S)-oxan-2-yloxy(phenyl)methyl]-4-phenylpyrrolidin-2-one
SMILESO=C1N[C@@H]([C@@H](OC2CCCCO2)c2ccccc2)[C@@H](c2ccccc2)C1OC1CCCCO1
InChIInChI=1S/C27H33NO5/c29-27-26(33-22-16-8-10-18-31-22)23(19-11-3-1-4-12-19)24(28-27)25(20-13-5-2-6-14-20)32-21-15-7-9-17-30-21/h1-6,11-14,21-26H,7-10,15-18H2,(H,28,29)/t21?,22?,23-,24-,25+,26?/m1/s1
InChIKeyMIHTVAFJEJRYJY-OXTXPCSTSA-N
XLogP4.46
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3-(oxan-2-yloxy)-5-[(S)-oxan-2-yloxy(phenyl)methyl]-4-phenylpyrrolidin-2-one?
The IUPAC name of (4R,5R)-3-(oxan-2-yloxy)-5-[(S)-oxan-2-yloxy(phenyl)methyl]-4-phenylpyrrolidin-2-one (CID 58679511) is (4R,5R)-3-(oxan-2-yloxy)-5-[(S)-oxan-2-yloxy(phenyl)methyl]-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-3-(oxan-2-yloxy)-5-[(S)-oxan-2-yloxy(phenyl)methyl]-4-phenylpyrrolidin-2-one?
The canonical SMILES for (4R,5R)-3-(oxan-2-yloxy)-5-[(S)-oxan-2-yloxy(phenyl)methyl]-4-phenylpyrrolidin-2-one is O=C1N[C@@H]([C@@H](OC2CCCCO2)c2ccccc2)[C@@H](c2ccccc2)C1OC1CCCCO1.
What is the InChIKey of (4R,5R)-3-(oxan-2-yloxy)-5-[(S)-oxan-2-yloxy(phenyl)methyl]-4-phenylpyrrolidin-2-one?
The InChIKey is MIHTVAFJEJRYJY-OXTXPCSTSA-N. The full InChI is InChI=1S/C27H33NO5/c29-27-26(33-22-16-8-10-18-31-22)23(19-11-3-1-4-12-19)24(28-27)25(20-13-5-2-6-14-20)32-21-15-7-9-17-30-21/h1-6,11-14,21-26H,7-10,15-18H2,(H,28,29)/t21?,22?,23-,24-,25+,26?/m1/s1.
What are the key properties of (4R,5R)-3-(oxan-2-yloxy)-5-[(S)-oxan-2-yloxy(phenyl)methyl]-4-phenylpyrrolidin-2-one?
(4R,5R)-3-(oxan-2-yloxy)-5-[(S)-oxan-2-yloxy(phenyl)methyl]-4-phenylpyrrolidin-2-one has a molecular weight of 451.56 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3-(oxan-2-yloxy)-5-[(S)-oxan-2-yloxy(phenyl)methyl]-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 58679511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).