(4S,5R)-3-[(1S,2S,3S)-3-ethenyl-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one

C31H33NO5 — CID 11294986

IUPAC(4S,5R)-3-[(1S,2S,3S)-3-ethenyl-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESC=C[C@@]1(O)C[C@H](N2C(=O)O[C@H](c3ccccc3)[C@@H]2c2ccccc2)[C@@]1(COCc1ccccc1)OCC
InChIInChI=1S/C31H33NO5/c1-3-30(34)20-26(31(30,36-4-2)22-35-21-23-14-8-5-9-15-23)32-27(24-16-10-6-11-17-24)28(37-29(32)33)25-18-12-7-13-19-25/h3,5-19,26-28,34H,1,4,20-22H2,2H3/t26-,27-,28+,30+,31+/m0/s1
InChIKeyZDDQOPOJEJMTGF-XRXSYTHDSA-N
MW499.61 g/mol
LogP5.60
Rot. Bonds10

About (4S,5R)-3-[(1S,2S,3S)-3-ethenyl-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one

(4S,5R)-3-[(1S,2S,3S)-3-ethenyl-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one (PubChem CID 11294986) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is (4S,5R)-3-[(1S,2S,3S)-3-ethenyl-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[(1S,2S,3S)-3-ethenyl-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
PubChem CID11294986
Molecular FormulaC31H33NO5
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Name(4S,5R)-3-[(1S,2S,3S)-3-ethenyl-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESC=C[C@@]1(O)C[C@H](N2C(=O)O[C@H](c3ccccc3)[C@@H]2c2ccccc2)[C@@]1(COCc1ccccc1)OCC
InChIInChI=1S/C31H33NO5/c1-3-30(34)20-26(31(30,36-4-2)22-35-21-23-14-8-5-9-15-23)32-27(24-16-10-6-11-17-24)28(37-29(32)33)25-18-12-7-13-19-25/h3,5-19,26-28,34H,1,4,20-22H2,2H3/t26-,27-,28+,30+,31+/m0/s1
InChIKeyZDDQOPOJEJMTGF-XRXSYTHDSA-N
XLogP5.60
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[(1S,2S,3S)-3-ethenyl-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[(1S,2S,3S)-3-ethenyl-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one (CID 11294986) is (4S,5R)-3-[(1S,2S,3S)-3-ethenyl-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[(1S,2S,3S)-3-ethenyl-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[(1S,2S,3S)-3-ethenyl-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one is C=C[C@@]1(O)C[C@H](N2C(=O)O[C@H](c3ccccc3)[C@@H]2c2ccccc2)[C@@]1(COCc1ccccc1)OCC.
What is the InChIKey of (4S,5R)-3-[(1S,2S,3S)-3-ethenyl-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The InChIKey is ZDDQOPOJEJMTGF-XRXSYTHDSA-N. The full InChI is InChI=1S/C31H33NO5/c1-3-30(34)20-26(31(30,36-4-2)22-35-21-23-14-8-5-9-15-23)32-27(24-16-10-6-11-17-24)28(37-29(32)33)25-18-12-7-13-19-25/h3,5-19,26-28,34H,1,4,20-22H2,2H3/t26-,27-,28+,30+,31+/m0/s1.
What are the key properties of (4S,5R)-3-[(1S,2S,3S)-3-ethenyl-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
(4S,5R)-3-[(1S,2S,3S)-3-ethenyl-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one has a molecular weight of 499.61 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[(1S,2S,3S)-3-ethenyl-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11294986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).