(2S,3aR,8bR)-3a-(4-chlorophenyl)-2-[dimethylamino(hydroxy)methyl]-6,8-diethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one

C30H32ClNO6 — CID 149060115

About (2S,3aR,8bR)-3a-(4-chlorophenyl)-2-[dimethylamino(hydroxy)methyl]-6,8-diethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one

(2S,3aR,8bR)-3a-(4-chlorophenyl)-2-[dimethylamino(hydroxy)methyl]-6,8-diethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one (PubChem CID 149060115) has the molecular formula C30H32ClNO6 and a molecular weight of 538.04 g/mol. Its IUPAC name is (2S,3aR,8bR)-3a-(4-chlorophenyl)-2-[dimethylamino(hydroxy)methyl]-6,8-diethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one.

Molecular Properties

• Compound Name: (2S,3aR,8bR)-3a-(4-chlorophenyl)-2-[dimethylamino(hydroxy)methyl]-6,8-diethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one
• PubChem CID: 149060115
• Molecular Formula: C30H32ClNO6
• Molecular Weight: 538.04 g/mol
• Exact Mass: 537.19
• IUPAC Name: (2S,3aR,8bR)-3a-(4-chlorophenyl)-2-[dimethylamino(hydroxy)methyl]-6,8-diethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one
• SMILES: CCOc1cc(OCC)c2c(c1)O[C@@]1(c3ccc(Cl)cc3)C(c3ccccc3)[C@@H](C(O)N(C)C)C(=O)[C@@]21O
• InChI: InChI=1S/C30H32ClNO6/c1-5-36-21-16-22(37-6-2)26-23(17-21)38-30(19-12-14-20(31)15-13-19)25(18-10-8-7-9-11-18)24(28(34)32(3)4)27(33)29(26,30)35/h7-17,24-25,28,34-35H,5-6H2,1-4H3/t24-,25?,28?,29+,30+/m1/s1
• InChIKey: QLPJAJRIZUIEIG-KFHCRBHPSA-N
• XLogP: 4.48
• TPSA: 88.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.04
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,8bR)-3a-(4-chlorophenyl)-2-[dimethylamino(hydroxy)methyl]-6,8-diethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one?

The IUPAC name of (2S,3aR,8bR)-3a-(4-chlorophenyl)-2-[dimethylamino(hydroxy)methyl]-6,8-diethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one (CID 149060115) is (2S,3aR,8bR)-3a-(4-chlorophenyl)-2-[dimethylamino(hydroxy)methyl]-6,8-diethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one.

What is the SMILES notation for (2S,3aR,8bR)-3a-(4-chlorophenyl)-2-[dimethylamino(hydroxy)methyl]-6,8-diethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one?

The canonical SMILES for (2S,3aR,8bR)-3a-(4-chlorophenyl)-2-[dimethylamino(hydroxy)methyl]-6,8-diethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one is CCOc1cc(OCC)c2c(c1)O[C@@]1(c3ccc(Cl)cc3)C(c3ccccc3)[C@@H](C(O)N(C)C)C(=O)[C@@]21O.

What is the InChIKey of (2S,3aR,8bR)-3a-(4-chlorophenyl)-2-[dimethylamino(hydroxy)methyl]-6,8-diethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one?

The InChIKey is QLPJAJRIZUIEIG-KFHCRBHPSA-N. The full InChI is InChI=1S/C30H32ClNO6/c1-5-36-21-16-22(37-6-2)26-23(17-21)38-30(19-12-14-20(31)15-13-19)25(18-10-8-7-9-11-18)24(28(34)32(3)4)27(33)29(26,30)35/h7-17,24-25,28,34-35H,5-6H2,1-4H3/t24-,25?,28?,29+,30+/m1/s1.

What are the key properties of (2S,3aR,8bR)-3a-(4-chlorophenyl)-2-[dimethylamino(hydroxy)methyl]-6,8-diethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one?

(2S,3aR,8bR)-3a-(4-chlorophenyl)-2-[dimethylamino(hydroxy)methyl]-6,8-diethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one has a molecular weight of 538.04 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aR,8bR)-3a-(4-chlorophenyl)-2-[dimethylamino(hydroxy)methyl]-6,8-diethoxy-8b-hydroxy-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one is sourced from PubChem (CID 149060115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).