methyl (4R,5S)-4-[(2R,3S)-2-hydroxy-3-methoxycarbonylnonyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate

C25H37NO6 — CID 69135024

IUPACmethyl (4R,5S)-4-[(2R,3S)-2-hydroxy-3-methoxycarbonylnonyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
SMILESCCCCCC[C@H](C(=O)OC)[C@H](O)C[C@@]1(C(=O)OC)N=C(c2ccccc2)O[C@H]1C(C)C
InChIInChI=1S/C25H37NO6/c1-6-7-8-12-15-19(23(28)30-4)20(27)16-25(24(29)31-5)21(17(2)3)32-22(26-25)18-13-10-9-11-14-18/h9-11,13-14,17,19-21,27H,6-8,12,15-16H2,1-5H3/t19-,20+,21-,25+/m0/s1
InChIKeyXFGPPGWURVWLEG-UGCAPWQASA-N
MW447.57 g/mol
LogP3.91
Rot. Bonds12

About methyl (4R,5S)-4-[(2R,3S)-2-hydroxy-3-methoxycarbonylnonyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate

methyl (4R,5S)-4-[(2R,3S)-2-hydroxy-3-methoxycarbonylnonyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate (PubChem CID 69135024) has the molecular formula C25H37NO6 and a molecular weight of 447.57 g/mol. Its IUPAC name is methyl (4R,5S)-4-[(2R,3S)-2-hydroxy-3-methoxycarbonylnonyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-4-[(2R,3S)-2-hydroxy-3-methoxycarbonylnonyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
PubChem CID69135024
Molecular FormulaC25H37NO6
Molecular Weight447.57 g/mol
Exact Mass447.26
IUPAC Namemethyl (4R,5S)-4-[(2R,3S)-2-hydroxy-3-methoxycarbonylnonyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
SMILESCCCCCC[C@H](C(=O)OC)[C@H](O)C[C@@]1(C(=O)OC)N=C(c2ccccc2)O[C@H]1C(C)C
InChIInChI=1S/C25H37NO6/c1-6-7-8-12-15-19(23(28)30-4)20(27)16-25(24(29)31-5)21(17(2)3)32-22(26-25)18-13-10-9-11-14-18/h9-11,13-14,17,19-21,27H,6-8,12,15-16H2,1-5H3/t19-,20+,21-,25+/m0/s1
InChIKeyXFGPPGWURVWLEG-UGCAPWQASA-N
XLogP3.91
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-2-hydroxy-3-methoxycarbonylnonyl] (4R,5S)-4-methyl-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
CID 91237810
methyl (4S,5S)-4-(hydroxymethyl)-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
CID 11832702
methyl 4-ethyl-2,5-diphenyl-5H-1,3-oxazole-4-carboxylate
CID 571094
methyl (4R,5S)-4-benzyl-2,5-diphenyl-5H-1,3-oxazole-4-carboxylate
CID 10761738
methyl (4S,5S)-2,5-diphenyl-4-[(4-propan-2-ylphenyl)methyl]-5H-1,3-oxazole-4-carboxylate
CID 130327798
methyl 4-(1-hydroxyethyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 570115
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
benzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate
CID 72773184
methyl (4S,5R)-4-benzyl-5-(furan-2-yl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 130327741
methyl (4S,5S)-4-benzyl-2-(4-ethylphenyl)-5-phenyl-5H-1,3-oxazole-4-carboxylate
CID 130360929
methyl 2-propan-2-yltetradecanoate
CID 118450856
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-4-[(2R,3S)-2-hydroxy-3-methoxycarbonylnonyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4R,5S)-4-[(2R,3S)-2-hydroxy-3-methoxycarbonylnonyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate (CID 69135024) is methyl (4R,5S)-4-[(2R,3S)-2-hydroxy-3-methoxycarbonylnonyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4R,5S)-4-[(2R,3S)-2-hydroxy-3-methoxycarbonylnonyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4R,5S)-4-[(2R,3S)-2-hydroxy-3-methoxycarbonylnonyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate is CCCCCC[C@H](C(=O)OC)[C@H](O)C[C@@]1(C(=O)OC)N=C(c2ccccc2)O[C@H]1C(C)C.
What is the InChIKey of methyl (4R,5S)-4-[(2R,3S)-2-hydroxy-3-methoxycarbonylnonyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate?
The InChIKey is XFGPPGWURVWLEG-UGCAPWQASA-N. The full InChI is InChI=1S/C25H37NO6/c1-6-7-8-12-15-19(23(28)30-4)20(27)16-25(24(29)31-5)21(17(2)3)32-22(26-25)18-13-10-9-11-14-18/h9-11,13-14,17,19-21,27H,6-8,12,15-16H2,1-5H3/t19-,20+,21-,25+/m0/s1.
What are the key properties of methyl (4R,5S)-4-[(2R,3S)-2-hydroxy-3-methoxycarbonylnonyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate?
methyl (4R,5S)-4-[(2R,3S)-2-hydroxy-3-methoxycarbonylnonyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate has a molecular weight of 447.57 g/mol, XLogP of 3.91, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-4-[(2R,3S)-2-hydroxy-3-methoxycarbonylnonyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 69135024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).