[(3S)-6-[[3-[2-(acetyloxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl] propanoate

C32H36O9S — CID 91458798

About [(3S)-6-[[3-[2-(acetyloxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl] propanoate

[(3S)-6-[[3-[2-(acetyloxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl] propanoate (PubChem CID 91458798) has the molecular formula C32H36O9S and a molecular weight of 596.70 g/mol. Its IUPAC name is [(3S)-6-[[3-[2-(acetyloxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl] propanoate.

Molecular Properties

• Compound Name: [(3S)-6-[[3-[2-(acetyloxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl] propanoate
• PubChem CID: 91458798
• Molecular Formula: C32H36O9S
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.21
• IUPAC Name: [(3S)-6-[[3-[2-(acetyloxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl] propanoate
• SMILES: CCC(=O)O[C@@H]1COc2cc(OCc3cccc(-c4c(C)cc(OCCCS(C)(=O)=O)cc4COC(C)=O)c3)ccc21
• InChI: InChI=1S/C32H36O9S/c1-5-31(34)41-30-20-40-29-17-26(10-11-28(29)30)39-18-23-8-6-9-24(15-23)32-21(2)14-27(16-25(32)19-38-22(3)33)37-12-7-13-42(4,35)36/h6,8-11,14-17,30H,5,7,12-13,18-20H2,1-4H3/t30-/m1/s1
• InChIKey: BULNJVZBMWXXOQ-SSEXGKCCSA-N
• XLogP: 5.50
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.70
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-[[3-[2-(acetyloxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl] propanoate?

The IUPAC name of [(3S)-6-[[3-[2-(acetyloxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl] propanoate (CID 91458798) is [(3S)-6-[[3-[2-(acetyloxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl] propanoate.

What is the SMILES notation for [(3S)-6-[[3-[2-(acetyloxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl] propanoate?

The canonical SMILES for [(3S)-6-[[3-[2-(acetyloxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl] propanoate is CCC(=O)O[C@@H]1COc2cc(OCc3cccc(-c4c(C)cc(OCCCS(C)(=O)=O)cc4COC(C)=O)c3)ccc21.

What is the InChIKey of [(3S)-6-[[3-[2-(acetyloxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl] propanoate?

The InChIKey is BULNJVZBMWXXOQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H36O9S/c1-5-31(34)41-30-20-40-29-17-26(10-11-28(29)30)39-18-23-8-6-9-24(15-23)32-21(2)14-27(16-25(32)19-38-22(3)33)37-12-7-13-42(4,35)36/h6,8-11,14-17,30H,5,7,12-13,18-20H2,1-4H3/t30-/m1/s1.

What are the key properties of [(3S)-6-[[3-[2-(acetyloxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl] propanoate?

[(3S)-6-[[3-[2-(acetyloxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl] propanoate has a molecular weight of 596.70 g/mol, XLogP of 5.50, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-6-[[3-[2-(acetyloxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl] propanoate is sourced from PubChem (CID 91458798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).