(4R,5S)-3-[(1S,2R,3S)-3-hydroxy-2-methoxy-2-methyl-3-[(E)-prop-1-enyl]cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one

C24H27NO4 — CID 101047361

IUPAC(4R,5S)-3-[(1S,2R,3S)-3-hydroxy-2-methoxy-2-methyl-3-[(E)-prop-1-enyl]cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESC/C=C/[C@@]1(O)C[C@H](N2C(=O)O[C@@H](c3ccccc3)[C@H]2c2ccccc2)[C@@]1(C)OC
InChIInChI=1S/C24H27NO4/c1-4-15-24(27)16-19(23(24,2)28-3)25-20(17-11-7-5-8-12-17)21(29-22(25)26)18-13-9-6-10-14-18/h4-15,19-21,27H,16H2,1-3H3/b15-4+/t19-,20+,21-,23+,24+/m0/s1
InChIKeyNNWNQXSBOPUVHR-YQBTVJIFSA-N
MW393.48 g/mol
LogP4.41
Rot. Bonds5

About (4R,5S)-3-[(1S,2R,3S)-3-hydroxy-2-methoxy-2-methyl-3-[(E)-prop-1-enyl]cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(1S,2R,3S)-3-hydroxy-2-methoxy-2-methyl-3-[(E)-prop-1-enyl]cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one (PubChem CID 101047361) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is (4R,5S)-3-[(1S,2R,3S)-3-hydroxy-2-methoxy-2-methyl-3-[(E)-prop-1-enyl]cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(1S,2R,3S)-3-hydroxy-2-methoxy-2-methyl-3-[(E)-prop-1-enyl]cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
PubChem CID101047361
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name(4R,5S)-3-[(1S,2R,3S)-3-hydroxy-2-methoxy-2-methyl-3-[(E)-prop-1-enyl]cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESC/C=C/[C@@]1(O)C[C@H](N2C(=O)O[C@@H](c3ccccc3)[C@H]2c2ccccc2)[C@@]1(C)OC
InChIInChI=1S/C24H27NO4/c1-4-15-24(27)16-19(23(24,2)28-3)25-20(17-11-7-5-8-12-17)21(29-22(25)26)18-13-9-6-10-14-18/h4-15,19-21,27H,16H2,1-3H3/b15-4+/t19-,20+,21-,23+,24+/m0/s1
InChIKeyNNWNQXSBOPUVHR-YQBTVJIFSA-N
XLogP4.41
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,5S)-3-[(1S,2R,3S)-3-hydroxy-2-methoxy-2-methyl-3-[(E)-prop-1-enyl]cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(2r,3r,4r)-N-benzyloxylcarbonyl-4-benzyloxy-2-fluoromethyl-3-hydroxyl-pyrrolidine
CID 129713817
(4S,5S)-3-benzyl-4-(hydroxymethyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 21608987
(4R,5S)-3-benzyl-4-(hydroxymethyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 21608988
N-(benzyloxycarbonyl)
CID 45357740
(4R,5S)-3-[(1R,2R,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 400576
3-[(2R)-1-fluoropropan-2-yl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 53664408
(2R)-4-(3-fluorophenyl)-4-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 57298085
6-(4-fluorophenyl)-6-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one
CID 58109595
(6R)-6-(4-fluorophenyl)-6-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one
CID 68724009
3-(1-Fluorobutan-2-yl)-4,5-diphenyl-1,3-oxazolidin-2-one
CID 69817373
6-(4-Fluorophenyl)-6-(hydroxymethyl)-3-(1-phenylethyl)-1,3-oxazinan-2-one
CID 91035526
(2S,3S,5S)-5-(3-fluorophenyl)-3-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylic acid
CID 138487793

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(1S,2R,3S)-3-hydroxy-2-methoxy-2-methyl-3-[(E)-prop-1-enyl]cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(1S,2R,3S)-3-hydroxy-2-methoxy-2-methyl-3-[(E)-prop-1-enyl]cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one (CID 101047361) is (4R,5S)-3-[(1S,2R,3S)-3-hydroxy-2-methoxy-2-methyl-3-[(E)-prop-1-enyl]cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(1S,2R,3S)-3-hydroxy-2-methoxy-2-methyl-3-[(E)-prop-1-enyl]cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(1S,2R,3S)-3-hydroxy-2-methoxy-2-methyl-3-[(E)-prop-1-enyl]cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one is C/C=C/[C@@]1(O)C[C@H](N2C(=O)O[C@@H](c3ccccc3)[C@H]2c2ccccc2)[C@@]1(C)OC.
What is the InChIKey of (4R,5S)-3-[(1S,2R,3S)-3-hydroxy-2-methoxy-2-methyl-3-[(E)-prop-1-enyl]cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The InChIKey is NNWNQXSBOPUVHR-YQBTVJIFSA-N. The full InChI is InChI=1S/C24H27NO4/c1-4-15-24(27)16-19(23(24,2)28-3)25-20(17-11-7-5-8-12-17)21(29-22(25)26)18-13-9-6-10-14-18/h4-15,19-21,27H,16H2,1-3H3/b15-4+/t19-,20+,21-,23+,24+/m0/s1.
What are the key properties of (4R,5S)-3-[(1S,2R,3S)-3-hydroxy-2-methoxy-2-methyl-3-[(E)-prop-1-enyl]cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(1S,2R,3S)-3-hydroxy-2-methoxy-2-methyl-3-[(E)-prop-1-enyl]cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one has a molecular weight of 393.48 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(1S,2R,3S)-3-hydroxy-2-methoxy-2-methyl-3-[(E)-prop-1-enyl]cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 101047361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).