(4R,5S)-4,5-diphenyl-3-[(3R,4R,5R)-4-(phenylmethoxymethyl)-1-oxaspiro[2.3]hexan-5-yl]-1,3-oxazolidin-2-one

C28H27NO4 — CID 10599279

IUPAC(4R,5S)-4,5-diphenyl-3-[(3R,4R,5R)-4-(phenylmethoxymethyl)-1-oxaspiro[2.3]hexan-5-yl]-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1[C@@H]1C[C@]2(CO2)[C@H]1COCc1ccccc1
InChIInChI=1S/C28H27NO4/c30-27-29(24-16-28(19-32-28)23(24)18-31-17-20-10-4-1-5-11-20)25(21-12-6-2-7-13-21)26(33-27)22-14-8-3-9-15-22/h1-15,23-26H,16-19H2/t23-,24+,25+,26-,28-/m0/s1
InChIKeyBRCISEKZVRDPLZ-QXQSRQBGSA-N
MW441.53 g/mol
LogP5.30
Rot. Bonds7

About (4R,5S)-4,5-diphenyl-3-[(3R,4R,5R)-4-(phenylmethoxymethyl)-1-oxaspiro[2.3]hexan-5-yl]-1,3-oxazolidin-2-one

(4R,5S)-4,5-diphenyl-3-[(3R,4R,5R)-4-(phenylmethoxymethyl)-1-oxaspiro[2.3]hexan-5-yl]-1,3-oxazolidin-2-one (PubChem CID 10599279) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is (4R,5S)-4,5-diphenyl-3-[(3R,4R,5R)-4-(phenylmethoxymethyl)-1-oxaspiro[2.3]hexan-5-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4,5-diphenyl-3-[(3R,4R,5R)-4-(phenylmethoxymethyl)-1-oxaspiro[2.3]hexan-5-yl]-1,3-oxazolidin-2-one
PubChem CID10599279
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name(4R,5S)-4,5-diphenyl-3-[(3R,4R,5R)-4-(phenylmethoxymethyl)-1-oxaspiro[2.3]hexan-5-yl]-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1[C@@H]1C[C@]2(CO2)[C@H]1COCc1ccccc1
InChIInChI=1S/C28H27NO4/c30-27-29(24-16-28(19-32-28)23(24)18-31-17-20-10-4-1-5-11-20)25(21-12-6-2-7-13-21)26(33-27)22-14-8-3-9-15-22/h1-15,23-26H,16-19H2/t23-,24+,25+,26-,28-/m0/s1
InChIKeyBRCISEKZVRDPLZ-QXQSRQBGSA-N
XLogP5.30
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4R,5S)-4,5-diphenyl-3-[(3R,4R,5R)-4-(phenylmethoxymethyl)-1-oxaspiro[2.3]hexan-5-yl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

N-(benzyloxycarbonyl)
CID 45357740
trans-(2R,3R)-3-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-2-(phenylmethoxymethyl)cyclobutane-1-carbaldehyde
CID 400575
(4R,5S)-3-[(1R,2R,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 400576
(4S)-5,5-dimethyl-4-phenyl-3-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-oxazolidin-2-one
CID 11220584
(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
(4S)-3-[(2R,3R)-3-methyl-3-phenyloxiran-2-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 101240007
(4S,5R)-4,5-diphenyl-3-[(1R,2S)-2-(phenylmethoxymethyl)cyclopropyl]-1,3-oxazolidin-2-one
CID 134841813
benzyl (4S,5R)-4-methyl-5-phenyl-2-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazolidine-3-carboxylate
CID 134878280
ethyl (4R)-4-phenyl-2-[(2R,3R)-3-phenyloxiran-2-yl]-1,3-oxazolidine-3-carboxylate
CID 134907680
ethyl (4R)-2-[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 134907718
benzyl (1R,2S,4R,5S,6S)-6-hydroxy-2-(hydroxymethyl)-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 138978765
methyl (2S,4R)-4-methyl-2-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 11004236

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4,5-diphenyl-3-[(3R,4R,5R)-4-(phenylmethoxymethyl)-1-oxaspiro[2.3]hexan-5-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-4,5-diphenyl-3-[(3R,4R,5R)-4-(phenylmethoxymethyl)-1-oxaspiro[2.3]hexan-5-yl]-1,3-oxazolidin-2-one (CID 10599279) is (4R,5S)-4,5-diphenyl-3-[(3R,4R,5R)-4-(phenylmethoxymethyl)-1-oxaspiro[2.3]hexan-5-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-4,5-diphenyl-3-[(3R,4R,5R)-4-(phenylmethoxymethyl)-1-oxaspiro[2.3]hexan-5-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-4,5-diphenyl-3-[(3R,4R,5R)-4-(phenylmethoxymethyl)-1-oxaspiro[2.3]hexan-5-yl]-1,3-oxazolidin-2-one is O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1[C@@H]1C[C@]2(CO2)[C@H]1COCc1ccccc1.
What is the InChIKey of (4R,5S)-4,5-diphenyl-3-[(3R,4R,5R)-4-(phenylmethoxymethyl)-1-oxaspiro[2.3]hexan-5-yl]-1,3-oxazolidin-2-one?
The InChIKey is BRCISEKZVRDPLZ-QXQSRQBGSA-N. The full InChI is InChI=1S/C28H27NO4/c30-27-29(24-16-28(19-32-28)23(24)18-31-17-20-10-4-1-5-11-20)25(21-12-6-2-7-13-21)26(33-27)22-14-8-3-9-15-22/h1-15,23-26H,16-19H2/t23-,24+,25+,26-,28-/m0/s1.
What are the key properties of (4R,5S)-4,5-diphenyl-3-[(3R,4R,5R)-4-(phenylmethoxymethyl)-1-oxaspiro[2.3]hexan-5-yl]-1,3-oxazolidin-2-one?
(4R,5S)-4,5-diphenyl-3-[(3R,4R,5R)-4-(phenylmethoxymethyl)-1-oxaspiro[2.3]hexan-5-yl]-1,3-oxazolidin-2-one has a molecular weight of 441.53 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4,5-diphenyl-3-[(3R,4R,5R)-4-(phenylmethoxymethyl)-1-oxaspiro[2.3]hexan-5-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10599279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).