(4R,5S)-3-[(2R,3S,4S)-3-hydroxy-2,4-dimethylhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C19H25NO4 — CID 11438952

IUPAC(4R,5S)-3-[(2R,3S,4S)-3-hydroxy-2,4-dimethylhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC=CC[C@H](C)[C@H](O)[C@@H](C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C19H25NO4/c1-5-9-12(2)16(21)13(3)18(22)20-14(4)17(24-19(20)23)15-10-7-6-8-11-15/h5-8,10-14,16-17,21H,1,9H2,2-4H3/t12-,13+,14+,16-,17+/m0/s1
InChIKeyDWZFGGDGFKCQFA-BBOXDSQKSA-N
MW331.41 g/mol
LogP3.30
Rot. Bonds6

About (4R,5S)-3-[(2R,3S,4S)-3-hydroxy-2,4-dimethylhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(2R,3S,4S)-3-hydroxy-2,4-dimethylhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 11438952) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (4R,5S)-3-[(2R,3S,4S)-3-hydroxy-2,4-dimethylhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(2R,3S,4S)-3-hydroxy-2,4-dimethylhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID11438952
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(4R,5S)-3-[(2R,3S,4S)-3-hydroxy-2,4-dimethylhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC=CC[C@H](C)[C@H](O)[C@@H](C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C19H25NO4/c1-5-9-12(2)16(21)13(3)18(22)20-14(4)17(24-19(20)23)15-10-7-6-8-11-15/h5-8,10-14,16-17,21H,1,9H2,2-4H3/t12-,13+,14+,16-,17+/m0/s1
InChIKeyDWZFGGDGFKCQFA-BBOXDSQKSA-N
XLogP3.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-((S)-2-((R)-3-hydroxy-4-(3-(methoxymethyl)phenyl)butyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 44409742
3-[6-[4-(Hydroxymethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one
CID 145974648
(4S)-3-[(2S,3S)-4-benzyl-3-hydroxy-2-methylpent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 49846980
(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
(4R)-4-benzyl-3-[(2R,3R,4S,6S)-3,7-dihydroxy-4-methoxy-2,6-dimethylheptanoyl]-1,3-oxazolidin-2-one
CID 137646396
(2,4-Dioxo-5-phenyl-1,3-oxazolidin-3-yl)acetic acid
CID 272750
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356
Boc-Hyp(Bzl)-OH
CID 11860409
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49846983
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49847056
3-Pyrrolidinol, 1-(2,3-dihydroxypropyl)-2-methyl-3-phenyl-, 3-propionate (ester)
CID 3053118
N-Cbz-cis-4-Hydroxy-L-proline methyl ester
CID 688413

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(2R,3S,4S)-3-hydroxy-2,4-dimethylhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(2R,3S,4S)-3-hydroxy-2,4-dimethylhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 11438952) is (4R,5S)-3-[(2R,3S,4S)-3-hydroxy-2,4-dimethylhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(2R,3S,4S)-3-hydroxy-2,4-dimethylhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(2R,3S,4S)-3-hydroxy-2,4-dimethylhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C=CC[C@H](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-[(2R,3S,4S)-3-hydroxy-2,4-dimethylhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is DWZFGGDGFKCQFA-BBOXDSQKSA-N. The full InChI is InChI=1S/C19H25NO4/c1-5-9-12(2)16(21)13(3)18(22)20-14(4)17(24-19(20)23)15-10-7-6-8-11-15/h5-8,10-14,16-17,21H,1,9H2,2-4H3/t12-,13+,14+,16-,17+/m0/s1.
What are the key properties of (4R,5S)-3-[(2R,3S,4S)-3-hydroxy-2,4-dimethylhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(2R,3S,4S)-3-hydroxy-2,4-dimethylhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 331.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(2R,3S,4S)-3-hydroxy-2,4-dimethylhept-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11438952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).