(1R,2R,3S,3aS,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-3a-thiophen-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid

C24H22O7S — CID 102233435

About (1R,2R,3S,3aS,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-3a-thiophen-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid

(1R,2R,3S,3aS,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-3a-thiophen-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid (PubChem CID 102233435) has the molecular formula C24H22O7S and a molecular weight of 454.50 g/mol. Its IUPAC name is (1R,2R,3S,3aS,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-3a-thiophen-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,3S,3aS,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-3a-thiophen-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
• PubChem CID: 102233435
• Molecular Formula: C24H22O7S
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.11
• IUPAC Name: (1R,2R,3S,3aS,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-3a-thiophen-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
• SMILES: COc1cc(OC)c2c(c1)O[C@@]1(c3cccs3)[C@H](c3ccccc3)[C@@H](C(=O)O)[C@@H](O)[C@@]21O
• InChI: InChI=1S/C24H22O7S/c1-29-14-11-15(30-2)20-16(12-14)31-24(17-9-6-10-32-17)19(13-7-4-3-5-8-13)18(22(26)27)21(25)23(20,24)28/h3-12,18-19,21,25,28H,1-2H3,(H,26,27)/t18-,19-,21-,23+,24+/m1/s1
• InChIKey: MLXOTADDRYPZJU-CLODTNMZSA-N
• XLogP: 3.10
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.50
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,3aS,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-3a-thiophen-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid?

The IUPAC name of (1R,2R,3S,3aS,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-3a-thiophen-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid (CID 102233435) is (1R,2R,3S,3aS,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-3a-thiophen-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid.

What is the SMILES notation for (1R,2R,3S,3aS,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-3a-thiophen-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid?

The canonical SMILES for (1R,2R,3S,3aS,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-3a-thiophen-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid is COc1cc(OC)c2c(c1)O[C@@]1(c3cccs3)[C@H](c3ccccc3)[C@@H](C(=O)O)[C@@H](O)[C@@]21O.

What is the InChIKey of (1R,2R,3S,3aS,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-3a-thiophen-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid?

The InChIKey is MLXOTADDRYPZJU-CLODTNMZSA-N. The full InChI is InChI=1S/C24H22O7S/c1-29-14-11-15(30-2)20-16(12-14)31-24(17-9-6-10-32-17)19(13-7-4-3-5-8-13)18(22(26)27)21(25)23(20,24)28/h3-12,18-19,21,25,28H,1-2H3,(H,26,27)/t18-,19-,21-,23+,24+/m1/s1.

What are the key properties of (1R,2R,3S,3aS,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-3a-thiophen-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid?

(1R,2R,3S,3aS,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-3a-thiophen-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid has a molecular weight of 454.50 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,3aS,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-3a-thiophen-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid is sourced from PubChem (CID 102233435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).