methyl (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate

C28H25NO7 — CID 71456983

IUPACmethyl (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(C#N)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C28H25NO7/c1-33-19-11-9-18(10-12-19)28-23(17-7-5-4-6-8-17)22(26(31)35-3)25(30)27(28,32)24-20(34-2)13-16(15-29)14-21(24)36-28/h4-14,22-23,25,30,32H,1-3H3/t22-,23-,25-,27+,28+/m1/s1
InChIKeyWRACOSLBAUYQOQ-GWNOIRNCSA-N
MW487.51 g/mol
LogP3.00
Rot. Bonds5

About methyl (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate

methyl (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate (PubChem CID 71456983) has the molecular formula C28H25NO7 and a molecular weight of 487.51 g/mol. Its IUPAC name is methyl (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
PubChem CID71456983
Molecular FormulaC28H25NO7
Molecular Weight487.51 g/mol
Exact Mass487.16
IUPAC Namemethyl (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(C#N)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C28H25NO7/c1-33-19-11-9-18(10-12-19)28-23(17-7-5-4-6-8-17)22(26(31)35-3)25(30)27(28,32)24-20(34-2)13-16(15-29)14-21(24)36-28/h4-14,22-23,25,30,32H,1-3H3/t22-,23-,25-,27+,28+/m1/s1
InChIKeyWRACOSLBAUYQOQ-GWNOIRNCSA-N
XLogP3.00
TPSA118.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
The IUPAC name of methyl (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate (CID 71456983) is methyl (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate is COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(C#N)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
The InChIKey is WRACOSLBAUYQOQ-GWNOIRNCSA-N. The full InChI is InChI=1S/C28H25NO7/c1-33-19-11-9-18(10-12-19)28-23(17-7-5-4-6-8-17)22(26(31)35-3)25(30)27(28,32)24-20(34-2)13-16(15-29)14-21(24)36-28/h4-14,22-23,25,30,32H,1-3H3/t22-,23-,25-,27+,28+/m1/s1.
What are the key properties of methyl (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
methyl (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate has a molecular weight of 487.51 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate is sourced from PubChem (CID 71456983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).