1-O-benzyl 6a-O-methyl (3aS,6aS)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl (3aR,6aR)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl 5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;methyl thiohypofluorite;phosphane;phosphanylphosphane

C97H139B3FN6O18P3S — CID 163805132

About 1-O-benzyl 6a-O-methyl (3aS,6aS)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl (3aR,6aR)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl 5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;methyl thiohypofluorite;phosphane;phosphanylphosphane

1-O-benzyl 6a-O-methyl (3aS,6aS)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl (3aR,6aR)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl 5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;methyl thiohypofluorite;phosphane;phosphanylphosphane (PubChem CID 163805132) has the molecular formula C97H139B3FN6O18P3S and a molecular weight of 1853.63 g/mol. Its IUPAC name is 1-O-benzyl 6a-O-methyl (3aS,6aS)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl (3aR,6aR)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl 5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;methyl thiohypofluorite;phosphane;phosphanylphosphane.

Molecular Properties

• Compound Name: 1-O-benzyl 6a-O-methyl (3aS,6aS)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl (3aR,6aR)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl 5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;methyl thiohypofluorite;phosphane;phosphanylphosphane
• PubChem CID: 163805132
• Molecular Formula: C97H139B3FN6O18P3S
• Molecular Weight: 1853.63 g/mol
• Exact Mass: 1852.93
• IUPAC Name: 1-O-benzyl 6a-O-methyl (3aS,6aS)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl (3aR,6aR)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl 5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;methyl thiohypofluorite;phosphane;phosphanylphosphane
• SMILES: COC(=O)C12CN(Cc3ccccc3)CC1(CCCB1OC(C)(C)C(C)(C)O1)CCN2C(=O)OCc1ccccc1.COC(=O)[C@@]12CN(Cc3ccccc3)C[C@]1(CCCB1OC(C)(C)C(C)(C)O1)CCN2C(=O)OCc1ccccc1.COC(=O)[C@]12CN(Cc3ccccc3)C[C@@]1(CCCB1OC(C)(C)C(C)(C)O1)CCN2C(=O)OCc1ccccc1.CSF.P.PP
• InChI: InChI=1S/3C32H43BN2O6.CH3FS.H4P2.H3P/c3*1-29(2)30(3,4)41-33(40-29)19-12-17-31-18-20-35(28(37)39-22-26-15-10-7-11-16-26)32(31,27(36)38-5)24-34(23-31)21-25-13-8-6-9-14-25;1-3-2;1-2;/h3*6-11,13-16H,12,17-24H2,1-5H3;1H3;1-2H2;1H3/t2*31-,32-;;;;/m10..../s1
• InChIKey: NIJIJHFNYSTCMG-IGQFZEMXSA-N
• XLogP: 17.89
• TPSA: 232.62 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1853.63
LogP ≤ 5	17.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 6a-O-methyl (3aS,6aS)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl (3aR,6aR)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl 5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;methyl thiohypofluorite;phosphane;phosphanylphosphane?

The IUPAC name of 1-O-benzyl 6a-O-methyl (3aS,6aS)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl (3aR,6aR)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl 5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;methyl thiohypofluorite;phosphane;phosphanylphosphane (CID 163805132) is 1-O-benzyl 6a-O-methyl (3aS,6aS)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl (3aR,6aR)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl 5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;methyl thiohypofluorite;phosphane;phosphanylphosphane.

What is the SMILES notation for 1-O-benzyl 6a-O-methyl (3aS,6aS)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl (3aR,6aR)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl 5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;methyl thiohypofluorite;phosphane;phosphanylphosphane?

The canonical SMILES for 1-O-benzyl 6a-O-methyl (3aS,6aS)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl (3aR,6aR)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl 5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;methyl thiohypofluorite;phosphane;phosphanylphosphane is COC(=O)C12CN(Cc3ccccc3)CC1(CCCB1OC(C)(C)C(C)(C)O1)CCN2C(=O)OCc1ccccc1.COC(=O)[C@@]12CN(Cc3ccccc3)C[C@]1(CCCB1OC(C)(C)C(C)(C)O1)CCN2C(=O)OCc1ccccc1.COC(=O)[C@]12CN(Cc3ccccc3)C[C@@]1(CCCB1OC(C)(C)C(C)(C)O1)CCN2C(=O)OCc1ccccc1.CSF.P.PP.

What is the InChIKey of 1-O-benzyl 6a-O-methyl (3aS,6aS)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl (3aR,6aR)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl 5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;methyl thiohypofluorite;phosphane;phosphanylphosphane?

The InChIKey is NIJIJHFNYSTCMG-IGQFZEMXSA-N. The full InChI is InChI=1S/3C32H43BN2O6.CH3FS.H4P2.H3P/c3*1-29(2)30(3,4)41-33(40-29)19-12-17-31-18-20-35(28(37)39-22-26-15-10-7-11-16-26)32(31,27(36)38-5)24-34(23-31)21-25-13-8-6-9-14-25;1-3-2;1-2;/h3*6-11,13-16H,12,17-24H2,1-5H3;1H3;1-2H2;1H3/t2*31-,32-;;;;/m10..../s1.

What are the key properties of 1-O-benzyl 6a-O-methyl (3aS,6aS)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl (3aR,6aR)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl 5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;methyl thiohypofluorite;phosphane;phosphanylphosphane?

1-O-benzyl 6a-O-methyl (3aS,6aS)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl (3aR,6aR)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl 5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;methyl thiohypofluorite;phosphane;phosphanylphosphane has a molecular weight of 1853.63 g/mol, XLogP of 17.89, 27 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 6a-O-methyl (3aS,6aS)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl (3aR,6aR)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl 5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;methyl thiohypofluorite;phosphane;phosphanylphosphane is sourced from PubChem (CID 163805132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).