[(1R,2R,3S,3aR,8bS)-2-(dimethylcarbamoyl)-8b-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate

C31H33NO9 — CID 10626755

About [(1R,2R,3S,3aR,8bS)-2-(dimethylcarbamoyl)-8b-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate

[(1R,2R,3S,3aR,8bS)-2-(dimethylcarbamoyl)-8b-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate (PubChem CID 10626755) has the molecular formula C31H33NO9 and a molecular weight of 563.60 g/mol. Its IUPAC name is [(1R,2R,3S,3aR,8bS)-2-(dimethylcarbamoyl)-8b-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2R,3S,3aR,8bS)-2-(dimethylcarbamoyl)-8b-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate
• PubChem CID: 10626755
• Molecular Formula: C31H33NO9
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.22
• IUPAC Name: [(1R,2R,3S,3aR,8bS)-2-(dimethylcarbamoyl)-8b-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate
• SMILES: COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)c(O)c3)[C@H](c3ccccc3)[C@@H](C(=O)N(C)C)[C@@H](OC(C)=O)[C@@]21O
• InChI: InChI=1S/C31H33NO9/c1-17(33)40-28-25(29(35)32(2)3)26(18-10-8-7-9-11-18)31(19-12-13-22(38-5)21(34)14-19)30(28,36)27-23(39-6)15-20(37-4)16-24(27)41-31/h7-16,25-26,28,34,36H,1-6H3/t25-,26-,28-,30+,31+/m1/s1
• InChIKey: MIDNNAQHKCLBSH-ZTLBFRGQSA-N
• XLogP: 3.33
• TPSA: 123.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,3aR,8bS)-2-(dimethylcarbamoyl)-8b-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate?

The IUPAC name of [(1R,2R,3S,3aR,8bS)-2-(dimethylcarbamoyl)-8b-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate (CID 10626755) is [(1R,2R,3S,3aR,8bS)-2-(dimethylcarbamoyl)-8b-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate.

What is the SMILES notation for [(1R,2R,3S,3aR,8bS)-2-(dimethylcarbamoyl)-8b-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate?

The canonical SMILES for [(1R,2R,3S,3aR,8bS)-2-(dimethylcarbamoyl)-8b-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate is COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)c(O)c3)[C@H](c3ccccc3)[C@@H](C(=O)N(C)C)[C@@H](OC(C)=O)[C@@]21O.

What is the InChIKey of [(1R,2R,3S,3aR,8bS)-2-(dimethylcarbamoyl)-8b-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate?

The InChIKey is MIDNNAQHKCLBSH-ZTLBFRGQSA-N. The full InChI is InChI=1S/C31H33NO9/c1-17(33)40-28-25(29(35)32(2)3)26(18-10-8-7-9-11-18)31(19-12-13-22(38-5)21(34)14-19)30(28,36)27-23(39-6)15-20(37-4)16-24(27)41-31/h7-16,25-26,28,34,36H,1-6H3/t25-,26-,28-,30+,31+/m1/s1.

What are the key properties of [(1R,2R,3S,3aR,8bS)-2-(dimethylcarbamoyl)-8b-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate?

[(1R,2R,3S,3aR,8bS)-2-(dimethylcarbamoyl)-8b-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate has a molecular weight of 563.60 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,3aR,8bS)-2-(dimethylcarbamoyl)-8b-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate is sourced from PubChem (CID 10626755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).