(5S,6R)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one

C23H26N2O4 — CID 11429331

IUPAC(5S,6R)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
SMILESC[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H](C)N1C)[C@H](O)/C=C/c1ccccc1
InChIInChI=1S/C23H26N2O4/c1-16(20(26)15-14-18-10-6-4-7-11-18)22(27)25-23(28)29-21(17(2)24(25)3)19-12-8-5-9-13-19/h4-17,20-21,26H,1-3H3/b15-14+/t16-,17-,20+,21-/m0/s1
InChIKeyRYHYGZHYWBTYAI-VPYWNSOPSA-N
MW394.47 g/mol
LogP3.65
Rot. Bonds5

About (5S,6R)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one

(5S,6R)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one (PubChem CID 11429331) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (5S,6R)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one.

Molecular Properties

Compound Name(5S,6R)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
PubChem CID11429331
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(5S,6R)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
SMILESC[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H](C)N1C)[C@H](O)/C=C/c1ccccc1
InChIInChI=1S/C23H26N2O4/c1-16(20(26)15-14-18-10-6-4-7-11-18)22(27)25-23(28)29-21(17(2)24(25)3)19-12-8-5-9-13-19/h4-17,20-21,26H,1-3H3/b15-14+/t16-,17-,20+,21-/m0/s1
InChIKeyRYHYGZHYWBTYAI-VPYWNSOPSA-N
XLogP3.65
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S,6R)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 12013005
(5S,6R)-4,5-dimethyl-6-phenyl-3-propionyl-2H-1,3,4-oxadiazin-2-one
CID 101215307
(4S)-3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 138733882
(4S)-3-(2-fluoro-3-hydroxy-2-methylpent-4-enoyl)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 138733883
3-[(3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 138733884
(4R)-3-[(3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139308874
(4R)-3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139309209
(4S)-3-[(3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139309212
(4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11359016
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
(5S,6S)-3-(2,2-dimethylpropanoyl)-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 10979140
(4R,5S)-3-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11011287

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The IUPAC name of (5S,6R)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one (CID 11429331) is (5S,6R)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one.
What is the SMILES notation for (5S,6R)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The canonical SMILES for (5S,6R)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one is C[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H](C)N1C)[C@H](O)/C=C/c1ccccc1.
What is the InChIKey of (5S,6R)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The InChIKey is RYHYGZHYWBTYAI-VPYWNSOPSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-16(20(26)15-14-18-10-6-4-7-11-18)22(27)25-23(28)29-21(17(2)24(25)3)19-12-8-5-9-13-19/h4-17,20-21,26H,1-3H3/b15-14+/t16-,17-,20+,21-/m0/s1.
What are the key properties of (5S,6R)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
(5S,6R)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one has a molecular weight of 394.47 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one is sourced from PubChem (CID 11429331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).