(2S,3S)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran

C25H26O5S — CID 102012091

About (2S,3S)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran

(2S,3S)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran (PubChem CID 102012091) has the molecular formula C25H26O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is (2S,3S)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran.

Molecular Properties

• Compound Name: (2S,3S)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran
• PubChem CID: 102012091
• Molecular Formula: C25H26O5S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.15
• IUPAC Name: (2S,3S)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran
• SMILES: COc1ccc([C@H]2Oc3c(cc(Sc4ccccc4)c(OC)c3OC)[C@@H]2C)cc1OC
• InChI: InChI=1S/C25H26O5S/c1-15-18-14-21(31-17-9-7-6-8-10-17)24(28-4)25(29-5)23(18)30-22(15)16-11-12-19(26-2)20(13-16)27-3/h6-15,22H,1-5H3/t15-,22-/m0/s1
• InChIKey: ATIVVQPOZVYCBZ-NYHFZMIOSA-N
• XLogP: 6.11
• TPSA: 46.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran?

The IUPAC name of (2S,3S)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran (CID 102012091) is (2S,3S)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran.

What is the SMILES notation for (2S,3S)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran?

The canonical SMILES for (2S,3S)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran is COc1ccc([C@H]2Oc3c(cc(Sc4ccccc4)c(OC)c3OC)[C@@H]2C)cc1OC.

What is the InChIKey of (2S,3S)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran?

The InChIKey is ATIVVQPOZVYCBZ-NYHFZMIOSA-N. The full InChI is InChI=1S/C25H26O5S/c1-15-18-14-21(31-17-9-7-6-8-10-17)24(28-4)25(29-5)23(18)30-22(15)16-11-12-19(26-2)20(13-16)27-3/h6-15,22H,1-5H3/t15-,22-/m0/s1.

What are the key properties of (2S,3S)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran?

(2S,3S)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran has a molecular weight of 438.55 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 102012091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).