(4R,5S)-3-[(1R,4R,5R,6R)-4-methoxy-2-oxo-4-propyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl]-4,5-diphenyl-1,3-oxazolidin-2-one

C24H25NO6 — CID 101029523

IUPAC(4R,5S)-3-[(1R,4R,5R,6R)-4-methoxy-2-oxo-4-propyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl]-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESCCC[C@@]1(OC)OC(=O)[C@@H]2O[C@@H]2[C@H]1N1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C24H25NO6/c1-3-14-24(28-2)21(19-20(29-19)22(26)31-24)25-17(15-10-6-4-7-11-15)18(30-23(25)27)16-12-8-5-9-13-16/h4-13,17-21H,3,14H2,1-2H3/t17-,18+,19+,20-,21-,24-/m1/s1
InChIKeyYOYKFQNXFSSCFZ-BOZSFFBESA-N
MW423.47 g/mol
LogP3.76
Rot. Bonds6

About (4R,5S)-3-[(1R,4R,5R,6R)-4-methoxy-2-oxo-4-propyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl]-4,5-diphenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(1R,4R,5R,6R)-4-methoxy-2-oxo-4-propyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl]-4,5-diphenyl-1,3-oxazolidin-2-one (PubChem CID 101029523) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is (4R,5S)-3-[(1R,4R,5R,6R)-4-methoxy-2-oxo-4-propyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl]-4,5-diphenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(1R,4R,5R,6R)-4-methoxy-2-oxo-4-propyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl]-4,5-diphenyl-1,3-oxazolidin-2-one
PubChem CID101029523
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name(4R,5S)-3-[(1R,4R,5R,6R)-4-methoxy-2-oxo-4-propyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl]-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESCCC[C@@]1(OC)OC(=O)[C@@H]2O[C@@H]2[C@H]1N1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C24H25NO6/c1-3-14-24(28-2)21(19-20(29-19)22(26)31-24)25-17(15-10-6-4-7-11-15)18(30-23(25)27)16-12-8-5-9-13-16/h4-13,17-21H,3,14H2,1-2H3/t17-,18+,19+,20-,21-,24-/m1/s1
InChIKeyYOYKFQNXFSSCFZ-BOZSFFBESA-N
XLogP3.76
TPSA77.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(1R,4R,5R,6R)-4-methoxy-2-oxo-4-propyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(1R,4R,5R,6R)-4-methoxy-2-oxo-4-propyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl]-4,5-diphenyl-1,3-oxazolidin-2-one (CID 101029523) is (4R,5S)-3-[(1R,4R,5R,6R)-4-methoxy-2-oxo-4-propyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl]-4,5-diphenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(1R,4R,5R,6R)-4-methoxy-2-oxo-4-propyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(1R,4R,5R,6R)-4-methoxy-2-oxo-4-propyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl]-4,5-diphenyl-1,3-oxazolidin-2-one is CCC[C@@]1(OC)OC(=O)[C@@H]2O[C@@H]2[C@H]1N1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (4R,5S)-3-[(1R,4R,5R,6R)-4-methoxy-2-oxo-4-propyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The InChIKey is YOYKFQNXFSSCFZ-BOZSFFBESA-N. The full InChI is InChI=1S/C24H25NO6/c1-3-14-24(28-2)21(19-20(29-19)22(26)31-24)25-17(15-10-6-4-7-11-15)18(30-23(25)27)16-12-8-5-9-13-16/h4-13,17-21H,3,14H2,1-2H3/t17-,18+,19+,20-,21-,24-/m1/s1.
What are the key properties of (4R,5S)-3-[(1R,4R,5R,6R)-4-methoxy-2-oxo-4-propyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl]-4,5-diphenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(1R,4R,5R,6R)-4-methoxy-2-oxo-4-propyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl]-4,5-diphenyl-1,3-oxazolidin-2-one has a molecular weight of 423.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(1R,4R,5R,6R)-4-methoxy-2-oxo-4-propyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl]-4,5-diphenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 101029523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).