methyl 2-[(3S)-6-[[3-[3-chloro-2,5,6-trimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C31H35ClO7S — CID 88581476

About methyl 2-[(3S)-6-[[3-[3-chloro-2,5,6-trimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[3-[3-chloro-2,5,6-trimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 88581476) has the molecular formula C31H35ClO7S and a molecular weight of 587.13 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[3-[3-chloro-2,5,6-trimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-6-[[3-[3-chloro-2,5,6-trimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 88581476
• Molecular Formula: C31H35ClO7S
• Molecular Weight: 587.13 g/mol
• Exact Mass: 586.18
• IUPAC Name: methyl 2-[(3S)-6-[[3-[3-chloro-2,5,6-trimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1COc2cc(OCc3cccc(-c4c(C)c(C)c(OCCCS(C)(=O)=O)c(Cl)c4C)c3)ccc21
• InChI: InChI=1S/C31H35ClO7S/c1-19-20(2)31(37-12-7-13-40(5,34)35)30(32)21(3)29(19)23-9-6-8-22(14-23)17-38-25-10-11-26-24(15-28(33)36-4)18-39-27(26)16-25/h6,8-11,14,16,24H,7,12-13,15,17-18H2,1-5H3/t24-/m1/s1
• InChIKey: BSXZFZFJOGOGAK-XMMPIXPASA-N
• XLogP: 6.36
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.13
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[3-[3-chloro-2,5,6-trimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[(3S)-6-[[3-[3-chloro-2,5,6-trimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 88581476) is methyl 2-[(3S)-6-[[3-[3-chloro-2,5,6-trimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S)-6-[[3-[3-chloro-2,5,6-trimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S)-6-[[3-[3-chloro-2,5,6-trimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(OCc3cccc(-c4c(C)c(C)c(OCCCS(C)(=O)=O)c(Cl)c4C)c3)ccc21.

What is the InChIKey of methyl 2-[(3S)-6-[[3-[3-chloro-2,5,6-trimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is BSXZFZFJOGOGAK-XMMPIXPASA-N. The full InChI is InChI=1S/C31H35ClO7S/c1-19-20(2)31(37-12-7-13-40(5,34)35)30(32)21(3)29(19)23-9-6-8-22(14-23)17-38-25-10-11-26-24(15-28(33)36-4)18-39-27(26)16-25/h6,8-11,14,16,24H,7,12-13,15,17-18H2,1-5H3/t24-/m1/s1.

What are the key properties of methyl 2-[(3S)-6-[[3-[3-chloro-2,5,6-trimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[(3S)-6-[[3-[3-chloro-2,5,6-trimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 587.13 g/mol, XLogP of 6.36, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-6-[[3-[3-chloro-2,5,6-trimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 88581476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).