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

C25H37NO6 — CID 91237810

IUPAC[(2R,3R)-2-hydroxy-3-methoxycarbonylnonyl] (4R,5S)-4-methyl-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
SMILESCCCCCC[C@@H](C(=O)OC)[C@@H](O)COC(=O)[C@]1(C)N=C(c2ccccc2)O[C@H]1C(C)C
InChIInChI=1S/C25H37NO6/c1-6-7-8-12-15-19(23(28)30-5)20(27)16-31-24(29)25(4)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-/m1/s1
InChIKeyZMROTDXXHGIGIN-IZZGNVEXSA-N
MW447.57 g/mol
LogP3.91
Rot. Bonds12

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

[(2R,3R)-2-hydroxy-3-methoxycarbonylnonyl] (4R,5S)-4-methyl-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate (PubChem CID 91237810) has the molecular formula C25H37NO6 and a molecular weight of 447.57 g/mol. Its IUPAC name is [(2R,3R)-2-hydroxy-3-methoxycarbonylnonyl] (4R,5S)-4-methyl-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(2R,3R)-2-hydroxy-3-methoxycarbonylnonyl] (4R,5S)-4-methyl-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
PubChem CID91237810
Molecular FormulaC25H37NO6
Molecular Weight447.57 g/mol
Exact Mass447.26
IUPAC Name[(2R,3R)-2-hydroxy-3-methoxycarbonylnonyl] (4R,5S)-4-methyl-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
SMILESCCCCCC[C@@H](C(=O)OC)[C@@H](O)COC(=O)[C@]1(C)N=C(c2ccccc2)O[C@H]1C(C)C
InChIInChI=1S/C25H37NO6/c1-6-7-8-12-15-19(23(28)30-5)20(27)16-31-24(29)25(4)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-/m1/s1
InChIKeyZMROTDXXHGIGIN-IZZGNVEXSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4R,5S)-4-[(2R,3S)-2-hydroxy-3-methoxycarbonylnonyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
CID 69135024
methyl (4S,5S)-4-(hydroxymethyl)-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
CID 11832702
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl 2-propan-2-yltetradecanoate
CID 118450856
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446
methyl 4-ethyl-2,5-diphenyl-5H-1,3-oxazole-4-carboxylate
CID 571094
methyl 2-anilinooctanoate
CID 54889679
methyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate
CID 15605723
methyl (2R,3R,23R)-23-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-docosyl-3-hydroxytetracosanoate
CID 45378691
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
2-hydroxypropyl 3-hydroxy-2-tetradecyloctadecanoate
CID 174705074
methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxyhexadecanoate
CID 91533261

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-hydroxy-3-methoxycarbonylnonyl] (4R,5S)-4-methyl-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of [(2R,3R)-2-hydroxy-3-methoxycarbonylnonyl] (4R,5S)-4-methyl-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate (CID 91237810) is [(2R,3R)-2-hydroxy-3-methoxycarbonylnonyl] (4R,5S)-4-methyl-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for [(2R,3R)-2-hydroxy-3-methoxycarbonylnonyl] (4R,5S)-4-methyl-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for [(2R,3R)-2-hydroxy-3-methoxycarbonylnonyl] (4R,5S)-4-methyl-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate is CCCCCC[C@@H](C(=O)OC)[C@@H](O)COC(=O)[C@]1(C)N=C(c2ccccc2)O[C@H]1C(C)C.
What is the InChIKey of [(2R,3R)-2-hydroxy-3-methoxycarbonylnonyl] (4R,5S)-4-methyl-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate?
The InChIKey is ZMROTDXXHGIGIN-IZZGNVEXSA-N. The full InChI is InChI=1S/C25H37NO6/c1-6-7-8-12-15-19(23(28)30-5)20(27)16-31-24(29)25(4)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-/m1/s1.
What are the key properties of [(2R,3R)-2-hydroxy-3-methoxycarbonylnonyl] (4R,5S)-4-methyl-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate?
[(2R,3R)-2-hydroxy-3-methoxycarbonylnonyl] (4R,5S)-4-methyl-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 [(2R,3R)-2-hydroxy-3-methoxycarbonylnonyl] (4R,5S)-4-methyl-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 91237810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).