(4R,5S)-3-[(3S)-3-[(4R,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one

C23H31NO6 — CID 71726099

IUPAC(4R,5S)-3-[(3S)-3-[(4R,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one
SMILESC=C(C)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)C(C)(C)C(=O)N1C(=O)O[C@@H](C)[C@H]1c1ccccc1
InChIInChI=1S/C23H31NO6/c1-13(2)17-18(30-23(6,7)29-17)19(25)22(4,5)20(26)24-16(14(3)28-21(24)27)15-11-9-8-10-12-15/h8-12,14,16-19,25H,1H2,2-7H3/t14-,16-,17-,18-,19+/m0/s1
InChIKeyGZVLVSXAHALYGF-XFUTXVRSSA-N
MW417.50 g/mol
LogP3.58
Rot. Bonds5

About (4R,5S)-3-[(3S)-3-[(4R,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(3S)-3-[(4R,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 71726099) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is (4R,5S)-3-[(3S)-3-[(4R,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(3S)-3-[(4R,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one
PubChem CID71726099
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name(4R,5S)-3-[(3S)-3-[(4R,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one
SMILESC=C(C)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)C(C)(C)C(=O)N1C(=O)O[C@@H](C)[C@H]1c1ccccc1
InChIInChI=1S/C23H31NO6/c1-13(2)17-18(30-23(6,7)29-17)19(25)22(4,5)20(26)24-16(14(3)28-21(24)27)15-11-9-8-10-12-15/h8-12,14,16-19,25H,1H2,2-7H3/t14-,16-,17-,18-,19+/m0/s1
InChIKeyGZVLVSXAHALYGF-XFUTXVRSSA-N
XLogP3.58
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(S)-3-((2R,3R)-3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-3-hydroxy-2-methylpropanoyl)-4-benzyloxazolidin-2-one
CID 90281141
4-benzyl-3-[(2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 90281142
(S)-3-((2R,3R)-3-((R)-2,2-Dimethyl-1,3-dioxolan-4-yl)-2-fluoro-3-hydroxy-2-methylpropanoyl)-4-isopropyl-5,5-diphenyloxazolidin-2-one
CID 90281150
3-[(2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-3-hydroxy-2-methylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90281151
(4R)-3-[(2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 118423801
3-[(2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoyl]-5,5-diphenyl-1,3-oxazolidin-2-one
CID 129035308
(4S)-3-[(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxypropyl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 11588284
(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-5-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 11625597
(4R)-3-[(2S)-2-[(2R,5S)-5-[(2S,3S)-3-hydroxyhexan-2-yl]oxolan-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 44604407
(4R,5S)-3-[(3S)-3-[(4R,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one
CID 134839705
(4S)-4-benzyl-3-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 77106965
(4S)-3-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 77106966

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(3S)-3-[(4R,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(3S)-3-[(4R,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one (CID 71726099) is (4R,5S)-3-[(3S)-3-[(4R,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(3S)-3-[(4R,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(3S)-3-[(4R,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one is C=C(C)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)C(C)(C)C(=O)N1C(=O)O[C@@H](C)[C@H]1c1ccccc1.
What is the InChIKey of (4R,5S)-3-[(3S)-3-[(4R,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is GZVLVSXAHALYGF-XFUTXVRSSA-N. The full InChI is InChI=1S/C23H31NO6/c1-13(2)17-18(30-23(6,7)29-17)19(25)22(4,5)20(26)24-16(14(3)28-21(24)27)15-11-9-8-10-12-15/h8-12,14,16-19,25H,1H2,2-7H3/t14-,16-,17-,18-,19+/m0/s1.
What are the key properties of (4R,5S)-3-[(3S)-3-[(4R,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(3S)-3-[(4R,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 417.50 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(3S)-3-[(4R,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71726099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).