1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-phenylpropyl)urea

C22H32N2O6 — CID 25122537

About 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-phenylpropyl)urea

1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-phenylpropyl)urea (PubChem CID 25122537) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-phenylpropyl)urea.

Molecular Properties

• Compound Name: 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-phenylpropyl)urea
• PubChem CID: 25122537
• Molecular Formula: C22H32N2O6
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.23
• IUPAC Name: 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-phenylpropyl)urea
• SMILES: CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](NC(=O)NCCCc3ccccc3)[C@H]2O1
• InChI: InChI=1S/C22H32N2O6/c1-21(2)26-13-15(28-21)17-16(18-19(27-17)30-22(3,4)29-18)24-20(25)23-12-8-11-14-9-6-5-7-10-14/h5-7,9-10,15-19H,8,11-13H2,1-4H3,(H2,23,24,25)/t15-,16-,17-,18-,19-/m1/s1
• InChIKey: OMZFOINIXRSPJW-FVVUREQNSA-N
• XLogP: 2.31
• TPSA: 87.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-phenylpropyl)urea?

The IUPAC name of 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-phenylpropyl)urea (CID 25122537) is 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-phenylpropyl)urea.

What is the SMILES notation for 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-phenylpropyl)urea?

The canonical SMILES for 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-phenylpropyl)urea is CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](NC(=O)NCCCc3ccccc3)[C@H]2O1.

What is the InChIKey of 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-phenylpropyl)urea?

The InChIKey is OMZFOINIXRSPJW-FVVUREQNSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-21(2)26-13-15(28-21)17-16(18-19(27-17)30-22(3,4)29-18)24-20(25)23-12-8-11-14-9-6-5-7-10-14/h5-7,9-10,15-19H,8,11-13H2,1-4H3,(H2,23,24,25)/t15-,16-,17-,18-,19-/m1/s1.

What are the key properties of 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-phenylpropyl)urea?

1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-phenylpropyl)urea has a molecular weight of 420.51 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-phenylpropyl)urea is sourced from PubChem (CID 25122537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).