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

C27H38N2O11 — CID 129440729

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

1-[(2S)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2R)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]benzimidazol-2-one (PubChem CID 129440729) has the molecular formula C27H38N2O11 and a molecular weight of 566.60 g/mol. Its IUPAC name is 1-[(2S)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2R)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2R)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]benzimidazol-2-one
• PubChem CID: 129440729
• Molecular Formula: C27H38N2O11
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.25
• IUPAC Name: 1-[(2S)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2R)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]benzimidazol-2-one
• SMILES: CO[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]3OC)c3ccccc32)O[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C27H38N2O11/c1-26(2)37-21-19(33-5)17(35-23(21)39-26)15(30)11-28-13-9-7-8-10-14(13)29(25(28)32)12-16(31)18-20(34-6)22-24(36-18)40-27(3,4)38-22/h7-10,15-24,30-31H,11-12H2,1-6H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+,24+/m0/s1
• InChIKey: VEQORNPTNOPSGW-OGFYYMHHSA-N
• XLogP: 0.31
• TPSA: 141.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2R)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]benzimidazol-2-one (CID 129440729) is 1-[(2S)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2R)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]benzimidazol-2-one.

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

The canonical SMILES for 1-[(2S)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2R)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]benzimidazol-2-one is CO[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]3OC)c3ccccc32)O[C@@H]2OC(C)(C)O[C@@H]21.

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

The InChIKey is VEQORNPTNOPSGW-OGFYYMHHSA-N. The full InChI is InChI=1S/C27H38N2O11/c1-26(2)37-21-19(33-5)17(35-23(21)39-26)15(30)11-28-13-9-7-8-10-14(13)29(25(28)32)12-16(31)18-20(34-6)22-24(36-18)40-27(3,4)38-22/h7-10,15-24,30-31H,11-12H2,1-6H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+,24+/m0/s1.

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

1-[(2S)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2R)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]benzimidazol-2-one has a molecular weight of 566.60 g/mol, XLogP of 0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2R)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]benzimidazol-2-one is sourced from PubChem (CID 129440729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).