(3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-methyl-2,5-dioxoimidazolidin-4-yl)-3,4-dihydrochromene-6-carbonitrile

C16H17N3O4 — CID 70473409

About (3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-methyl-2,5-dioxoimidazolidin-4-yl)-3,4-dihydrochromene-6-carbonitrile

(3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-methyl-2,5-dioxoimidazolidin-4-yl)-3,4-dihydrochromene-6-carbonitrile (PubChem CID 70473409) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is (3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-methyl-2,5-dioxoimidazolidin-4-yl)-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

• Compound Name: (3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-methyl-2,5-dioxoimidazolidin-4-yl)-3,4-dihydrochromene-6-carbonitrile
• PubChem CID: 70473409
• Molecular Formula: C16H17N3O4
• Molecular Weight: 315.33 g/mol
• Exact Mass: 315.12
• IUPAC Name: (3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-methyl-2,5-dioxoimidazolidin-4-yl)-3,4-dihydrochromene-6-carbonitrile
• SMILES: CN1C(=O)NC([C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)C1=O
• InChI: InChI=1S/C16H17N3O4/c1-16(2)13(20)11(12-14(21)19(3)15(22)18-12)9-6-8(7-17)4-5-10(9)23-16/h4-6,11-13,20H,1-3H3,(H,18,22)/t11-,12?,13-/m1/s1
• InChIKey: OWGHHZOGVULGKA-LKOMHFJYSA-N
• XLogP: 0.72
• TPSA: 102.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.33
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-methyl-2,5-dioxoimidazolidin-4-yl)-3,4-dihydrochromene-6-carbonitrile?

The IUPAC name of (3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-methyl-2,5-dioxoimidazolidin-4-yl)-3,4-dihydrochromene-6-carbonitrile (CID 70473409) is (3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-methyl-2,5-dioxoimidazolidin-4-yl)-3,4-dihydrochromene-6-carbonitrile.

What is the SMILES notation for (3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-methyl-2,5-dioxoimidazolidin-4-yl)-3,4-dihydrochromene-6-carbonitrile?

The canonical SMILES for (3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-methyl-2,5-dioxoimidazolidin-4-yl)-3,4-dihydrochromene-6-carbonitrile is CN1C(=O)NC([C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)C1=O.

What is the InChIKey of (3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-methyl-2,5-dioxoimidazolidin-4-yl)-3,4-dihydrochromene-6-carbonitrile?

The InChIKey is OWGHHZOGVULGKA-LKOMHFJYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-16(2)13(20)11(12-14(21)19(3)15(22)18-12)9-6-8(7-17)4-5-10(9)23-16/h4-6,11-13,20H,1-3H3,(H,18,22)/t11-,12?,13-/m1/s1.

What are the key properties of (3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-methyl-2,5-dioxoimidazolidin-4-yl)-3,4-dihydrochromene-6-carbonitrile?

(3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-methyl-2,5-dioxoimidazolidin-4-yl)-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 315.33 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-methyl-2,5-dioxoimidazolidin-4-yl)-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 70473409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).