4-O,5-O-dimethyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (4R,5R)-4,5-dihydro-1,2-oxazole-3,4,5-tricarboxylate

C24H31NO7 — CID 101456629

IUPAC4-O,5-O-dimethyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (4R,5R)-4,5-dihydro-1,2-oxazole-3,4,5-tricarboxylate
SMILESCOC(=O)[C@@H]1C(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)=NO[C@H]1C(=O)OC
InChIInChI=1S/C24H31NO7/c1-14-11-12-16(24(2,3)15-9-7-6-8-10-15)17(13-14)31-22(27)19-18(21(26)29-4)20(32-25-19)23(28)30-5/h6-10,14,16-18,20H,11-13H2,1-5H3/t14-,16-,17-,18-,20-/m1/s1
InChIKeyJMROKGDYESIEQG-JQLJIJSLSA-N
MW445.51 g/mol
LogP3.03
Rot. Bonds6

About 4-O,5-O-dimethyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (4R,5R)-4,5-dihydro-1,2-oxazole-3,4,5-tricarboxylate

4-O,5-O-dimethyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (4R,5R)-4,5-dihydro-1,2-oxazole-3,4,5-tricarboxylate (PubChem CID 101456629) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is 4-O,5-O-dimethyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (4R,5R)-4,5-dihydro-1,2-oxazole-3,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O,5-O-dimethyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (4R,5R)-4,5-dihydro-1,2-oxazole-3,4,5-tricarboxylate
PubChem CID101456629
Molecular FormulaC24H31NO7
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name4-O,5-O-dimethyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (4R,5R)-4,5-dihydro-1,2-oxazole-3,4,5-tricarboxylate
SMILESCOC(=O)[C@@H]1C(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)=NO[C@H]1C(=O)OC
InChIInChI=1S/C24H31NO7/c1-14-11-12-16(24(2,3)15-9-7-6-8-10-15)17(13-14)31-22(27)19-18(21(26)29-4)20(32-25-19)23(28)30-5/h6-10,14,16-18,20H,11-13H2,1-5H3/t14-,16-,17-,18-,20-/m1/s1
InChIKeyJMROKGDYESIEQG-JQLJIJSLSA-N
XLogP3.03
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-O,5-O-dimethyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (4R,5R)-4,5-dihydro-1,2-oxazole-3,4,5-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O,5-O-dimethyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (4R,5R)-4,5-dihydro-1,2-oxazole-3,4,5-tricarboxylate?
The IUPAC name of 4-O,5-O-dimethyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (4R,5R)-4,5-dihydro-1,2-oxazole-3,4,5-tricarboxylate (CID 101456629) is 4-O,5-O-dimethyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (4R,5R)-4,5-dihydro-1,2-oxazole-3,4,5-tricarboxylate.
What is the SMILES notation for 4-O,5-O-dimethyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (4R,5R)-4,5-dihydro-1,2-oxazole-3,4,5-tricarboxylate?
The canonical SMILES for 4-O,5-O-dimethyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (4R,5R)-4,5-dihydro-1,2-oxazole-3,4,5-tricarboxylate is COC(=O)[C@@H]1C(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)=NO[C@H]1C(=O)OC.
What is the InChIKey of 4-O,5-O-dimethyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (4R,5R)-4,5-dihydro-1,2-oxazole-3,4,5-tricarboxylate?
The InChIKey is JMROKGDYESIEQG-JQLJIJSLSA-N. The full InChI is InChI=1S/C24H31NO7/c1-14-11-12-16(24(2,3)15-9-7-6-8-10-15)17(13-14)31-22(27)19-18(21(26)29-4)20(32-25-19)23(28)30-5/h6-10,14,16-18,20H,11-13H2,1-5H3/t14-,16-,17-,18-,20-/m1/s1.
What are the key properties of 4-O,5-O-dimethyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (4R,5R)-4,5-dihydro-1,2-oxazole-3,4,5-tricarboxylate?
4-O,5-O-dimethyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (4R,5R)-4,5-dihydro-1,2-oxazole-3,4,5-tricarboxylate has a molecular weight of 445.51 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O,5-O-dimethyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (4R,5R)-4,5-dihydro-1,2-oxazole-3,4,5-tricarboxylate is sourced from PubChem (CID 101456629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).