(4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C18H23NO4 — CID 11359016

IUPAC(4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC/C=C(\C)[C@H](O)[C@@H](C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C18H23NO4/c1-5-11(2)15(20)12(3)17(21)19-13(4)16(23-18(19)22)14-9-7-6-8-10-14/h5-10,12-13,15-16,20H,1-4H3/b11-5+/t12-,13-,15+,16-/m1/s1
InChIKeyUXOPVZQGQPPOIX-VMURMBNQSA-N
MW317.38 g/mol
LogP3.06
Rot. Bonds4

About (4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 11359016) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID11359016
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC/C=C(\C)[C@H](O)[C@@H](C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C18H23NO4/c1-5-11(2)15(20)12(3)17(21)19-13(4)16(23-18(19)22)14-9-7-6-8-10-14/h5-10,12-13,15-16,20H,1-4H3/b11-5+/t12-,13-,15+,16-/m1/s1
InChIKeyUXOPVZQGQPPOIX-VMURMBNQSA-N
XLogP3.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 11359016) is (4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C/C=C(\C)[C@H](O)[C@@H](C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C.
What is the InChIKey of (4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is UXOPVZQGQPPOIX-VMURMBNQSA-N. The full InChI is InChI=1S/C18H23NO4/c1-5-11(2)15(20)12(3)17(21)19-13(4)16(23-18(19)22)14-9-7-6-8-10-14/h5-10,12-13,15-16,20H,1-4H3/b11-5+/t12-,13-,15+,16-/m1/s1.
What are the key properties of (4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 317.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11359016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).