1-[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2S)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-5-chlorobenzimidazol-2-one

C31H41ClN2O11 — CID 129438277

About 1-[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2S)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-5-chlorobenzimidazol-2-one

1-[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2S)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-5-chlorobenzimidazol-2-one (PubChem CID 129438277) has the molecular formula C31H41ClN2O11 and a molecular weight of 653.12 g/mol. Its IUPAC name is 1-[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2S)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-5-chlorobenzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2S)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-5-chlorobenzimidazol-2-one
• PubChem CID: 129438277
• Molecular Formula: C31H41ClN2O11
• Molecular Weight: 653.12 g/mol
• Exact Mass: 652.24
• IUPAC Name: 1-[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2S)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-5-chlorobenzimidazol-2-one
• SMILES: C=CCO[C@@H]1[C@H]([C@H](O)Cn2c(=O)n(C[C@H](O)[C@@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@H]3OCC=C)c3cc(Cl)ccc32)O[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C31H41ClN2O11/c1-7-11-38-23-21(40-27-25(23)42-30(3,4)44-27)19(35)14-33-17-10-9-16(32)13-18(17)34(29(33)37)15-20(36)22-24(39-12-8-2)26-28(41-22)45-31(5,6)43-26/h7-10,13,19-28,35-36H,1-2,11-12,14-15H2,3-6H3/t19-,20+,21+,22+,23-,24-,25-,26-,27-,28-/m1/s1
• InChIKey: FIYOIALWOJMLKG-IHQFLIPASA-N
• XLogP: 2.07
• TPSA: 141.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.12
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2S)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-5-chlorobenzimidazol-2-one?

The IUPAC name of 1-[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2S)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-5-chlorobenzimidazol-2-one (CID 129438277) is 1-[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2S)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-5-chlorobenzimidazol-2-one.

What is the SMILES notation for 1-[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2S)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-5-chlorobenzimidazol-2-one?

The canonical SMILES for 1-[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2S)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-5-chlorobenzimidazol-2-one is C=CCO[C@@H]1[C@H]([C@H](O)Cn2c(=O)n(C[C@H](O)[C@@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@H]3OCC=C)c3cc(Cl)ccc32)O[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of 1-[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2S)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-5-chlorobenzimidazol-2-one?

The InChIKey is FIYOIALWOJMLKG-IHQFLIPASA-N. The full InChI is InChI=1S/C31H41ClN2O11/c1-7-11-38-23-21(40-27-25(23)42-30(3,4)44-27)19(35)14-33-17-10-9-16(32)13-18(17)34(29(33)37)15-20(36)22-24(39-12-8-2)26-28(41-22)45-31(5,6)43-26/h7-10,13,19-28,35-36H,1-2,11-12,14-15H2,3-6H3/t19-,20+,21+,22+,23-,24-,25-,26-,27-,28-/m1/s1.

What are the key properties of 1-[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2S)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-5-chlorobenzimidazol-2-one?

1-[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2S)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-5-chlorobenzimidazol-2-one has a molecular weight of 653.12 g/mol, XLogP of 2.07, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2S)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-5-chlorobenzimidazol-2-one is sourced from PubChem (CID 129438277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).