bis((6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-3,5-dione);(6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,5-dione;(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;(4S)-3-[2-(3,4-dimethylphenyl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one;methane;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one

C115H138N12O23 — CID 158979423

About bis((6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-3,5-dione);(6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,5-dione;(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;(4S)-3-[2-(3,4-dimethylphenyl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one;methane;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one

bis((6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-3,5-dione);(6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,5-dione;(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;(4S)-3-[2-(3,4-dimethylphenyl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one;methane;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 158979423) has the molecular formula C115H138N12O23 and a molecular weight of 2056.43 g/mol. Its IUPAC name is bis((6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-3,5-dione);(6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,5-dione;(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;(4S)-3-[2-(3,4-dimethylphenyl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one;methane;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: bis((6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-3,5-dione);(6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,5-dione;(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;(4S)-3-[2-(3,4-dimethylphenyl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one;methane;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 158979423
• Molecular Formula: C115H138N12O23
• Molecular Weight: 2056.43 g/mol
• Exact Mass: 2055.00
• IUPAC Name: bis((6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-3,5-dione);(6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,5-dione;(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;(4S)-3-[2-(3,4-dimethylphenyl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one;methane;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: C.CC(C)[C@H]1COC(=O)N1.COc1ccc([C@H](NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(=O)O)cc1OC.Cc1ccc(CC(=O)N2C(=O)OC[C@@H]2C(C)C)cc1C.Cc1ccc([C@@H]2CC(C)[C@H]3COC(=O)N3C2=O)cc1C.Cc1ccc([C@@H]2NC(C)[C@H]3COC(=O)N3C2=O)cc1C.Cc1ccc([C@@H]2NC(C)[C@H]3COC(=O)N3C2=O)cc1C.O=C(O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
• InChI: InChI=1S/C28H29N3O6.C18H18N2O3.C16H19NO3.C16H21NO3.2C15H18N2O3.C6H11NO2.CH4/c1-35-23-11-9-17(15-24(23)36-2)25(28(33)34)30-27(32)18-8-10-22-21(14-18)29-26(19-12-13-37-16-19)31(22)20-6-4-3-5-7-20;21-18(22)12-6-7-16-15(10-12)19-17(13-8-9-23-11-13)20(16)14-4-2-1-3-5-14;1-9-4-5-12(6-10(9)2)13-7-11(3)14-8-20-16(19)17(14)15(13)18;1-10(2)14-9-20-16(19)17(14)15(18)8-13-6-5-11(3)12(4)7-13;2*1-8-4-5-11(6-9(8)2)13-14(18)17-12(10(3)16-13)7-20-15(17)19;1-4(2)5-3-9-6(8)7-5;/h8-16,20,25H,3-7H2,1-2H3,(H,30,32)(H,33,34);6-11,14H,1-5H2,(H,21,22);4-6,11,13-14H,7-8H2,1-3H3;5-7,10,14H,8-9H2,1-4H3;2*4-6,10,12-13,16H,7H2,1-3H3;4-5H,3H2,1-2H3,(H,7,8);1H4/t25-;;11?,13-,14+;14-;2*10?,12-,13+;5-;/m0.01111./s1
• InChIKey: JOUOFELZAAWZLF-JLRAOCLMSA-N
• XLogP: 20.25
• TPSA: 432.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2056.43
LogP ≤ 5	20.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-3,5-dione);(6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,5-dione;(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;(4S)-3-[2-(3,4-dimethylphenyl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one;methane;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of bis((6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-3,5-dione);(6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,5-dione;(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;(4S)-3-[2-(3,4-dimethylphenyl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one;methane;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one (CID 158979423) is bis((6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-3,5-dione);(6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,5-dione;(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;(4S)-3-[2-(3,4-dimethylphenyl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one;methane;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for bis((6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-3,5-dione);(6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,5-dione;(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;(4S)-3-[2-(3,4-dimethylphenyl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one;methane;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for bis((6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-3,5-dione);(6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,5-dione;(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;(4S)-3-[2-(3,4-dimethylphenyl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one;methane;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one is C.CC(C)[C@H]1COC(=O)N1.COc1ccc([C@H](NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(=O)O)cc1OC.Cc1ccc(CC(=O)N2C(=O)OC[C@@H]2C(C)C)cc1C.Cc1ccc([C@@H]2CC(C)[C@H]3COC(=O)N3C2=O)cc1C.Cc1ccc([C@@H]2NC(C)[C@H]3COC(=O)N3C2=O)cc1C.Cc1ccc([C@@H]2NC(C)[C@H]3COC(=O)N3C2=O)cc1C.O=C(O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.

What is the InChIKey of bis((6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-3,5-dione);(6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,5-dione;(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;(4S)-3-[2-(3,4-dimethylphenyl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one;methane;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is JOUOFELZAAWZLF-JLRAOCLMSA-N. The full InChI is InChI=1S/C28H29N3O6.C18H18N2O3.C16H19NO3.C16H21NO3.2C15H18N2O3.C6H11NO2.CH4/c1-35-23-11-9-17(15-24(23)36-2)25(28(33)34)30-27(32)18-8-10-22-21(14-18)29-26(19-12-13-37-16-19)31(22)20-6-4-3-5-7-20;21-18(22)12-6-7-16-15(10-12)19-17(13-8-9-23-11-13)20(16)14-4-2-1-3-5-14;1-9-4-5-12(6-10(9)2)13-7-11(3)14-8-20-16(19)17(14)15(13)18;1-10(2)14-9-20-16(19)17(14)15(18)8-13-6-5-11(3)12(4)7-13;2*1-8-4-5-11(6-9(8)2)13-14(18)17-12(10(3)16-13)7-20-15(17)19;1-4(2)5-3-9-6(8)7-5;/h8-16,20,25H,3-7H2,1-2H3,(H,30,32)(H,33,34);6-11,14H,1-5H2,(H,21,22);4-6,11,13-14H,7-8H2,1-3H3;5-7,10,14H,8-9H2,1-4H3;2*4-6,10,12-13,16H,7H2,1-3H3;4-5H,3H2,1-2H3,(H,7,8);1H4/t25-;;11?,13-,14+;14-;2*10?,12-,13+;5-;/m0.01111./s1.

What are the key properties of bis((6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-3,5-dione);(6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,5-dione;(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;(4S)-3-[2-(3,4-dimethylphenyl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one;methane;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one?

bis((6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-3,5-dione);(6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,5-dione;(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;(4S)-3-[2-(3,4-dimethylphenyl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one;methane;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 2056.43 g/mol, XLogP of 20.25, 18 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for bis((6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-3,5-dione);(6S,8aS)-6-(3,4-dimethylphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,5-dione;(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;(4S)-3-[2-(3,4-dimethylphenyl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one;methane;(4S)-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 158979423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).