1-[(3aR,5S,6aR)-5-(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-(4-chlorophenyl)urea

C19H25ClN2O6 — CID 24876809

About 1-[(3aR,5S,6aR)-5-(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-(4-chlorophenyl)urea

1-[(3aR,5S,6aR)-5-(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-(4-chlorophenyl)urea (PubChem CID 24876809) has the molecular formula C19H25ClN2O6 and a molecular weight of 412.87 g/mol. Its IUPAC name is 1-[(3aR,5S,6aR)-5-(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-(4-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(3aR,5S,6aR)-5-(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-(4-chlorophenyl)urea
• PubChem CID: 24876809
• Molecular Formula: C19H25ClN2O6
• Molecular Weight: 412.87 g/mol
• Exact Mass: 412.14
• IUPAC Name: 1-[(3aR,5S,6aR)-5-(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-(4-chlorophenyl)urea
• SMILES: CC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3C2NC(=O)Nc2ccc(Cl)cc2)O1
• InChI: InChI=1S/C19H25ClN2O6/c1-18(2)24-9-12(26-18)14-13(15-16(25-14)28-19(3,4)27-15)22-17(23)21-11-7-5-10(20)6-8-11/h5-8,12-16H,9H2,1-4H3,(H2,21,22,23)/t12?,13?,14-,15-,16-/m1/s1
• InChIKey: LHDSYMDSIGLOFS-KDQUWOQTSA-N
• XLogP: 2.86
• TPSA: 87.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.87
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6aR)-5-(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-(4-chlorophenyl)urea?

The IUPAC name of 1-[(3aR,5S,6aR)-5-(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-(4-chlorophenyl)urea (CID 24876809) is 1-[(3aR,5S,6aR)-5-(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-(4-chlorophenyl)urea.

What is the SMILES notation for 1-[(3aR,5S,6aR)-5-(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-(4-chlorophenyl)urea?

The canonical SMILES for 1-[(3aR,5S,6aR)-5-(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-(4-chlorophenyl)urea is CC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3C2NC(=O)Nc2ccc(Cl)cc2)O1.

What is the InChIKey of 1-[(3aR,5S,6aR)-5-(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-(4-chlorophenyl)urea?

The InChIKey is LHDSYMDSIGLOFS-KDQUWOQTSA-N. The full InChI is InChI=1S/C19H25ClN2O6/c1-18(2)24-9-12(26-18)14-13(15-16(25-14)28-19(3,4)27-15)22-17(23)21-11-7-5-10(20)6-8-11/h5-8,12-16H,9H2,1-4H3,(H2,21,22,23)/t12?,13?,14-,15-,16-/m1/s1.

What are the key properties of 1-[(3aR,5S,6aR)-5-(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-(4-chlorophenyl)urea?

1-[(3aR,5S,6aR)-5-(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-(4-chlorophenyl)urea has a molecular weight of 412.87 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,5S,6aR)-5-(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-(4-chlorophenyl)urea is sourced from PubChem (CID 24876809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).