methyl 2-[(1S)-5-[[6,6,11-trimethyl-9-(3-methylsulfonylpropoxy)-7H-benzo[d][1]benzoxepin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-1-yl]acetate

C33H38O8S — CID 118644855

About methyl 2-[(1S)-5-[[6,6,11-trimethyl-9-(3-methylsulfonylpropoxy)-7H-benzo[d][1]benzoxepin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-1-yl]acetate

methyl 2-[(1S)-5-[[6,6,11-trimethyl-9-(3-methylsulfonylpropoxy)-7H-benzo[d][1]benzoxepin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-1-yl]acetate (PubChem CID 118644855) has the molecular formula C33H38O8S and a molecular weight of 594.73 g/mol. Its IUPAC name is methyl 2-[(1S)-5-[[6,6,11-trimethyl-9-(3-methylsulfonylpropoxy)-7H-benzo[d][1]benzoxepin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1S)-5-[[6,6,11-trimethyl-9-(3-methylsulfonylpropoxy)-7H-benzo[d][1]benzoxepin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-1-yl]acetate
• PubChem CID: 118644855
• Molecular Formula: C33H38O8S
• Molecular Weight: 594.73 g/mol
• Exact Mass: 594.23
• IUPAC Name: methyl 2-[(1S)-5-[[6,6,11-trimethyl-9-(3-methylsulfonylpropoxy)-7H-benzo[d][1]benzoxepin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-1-yl]acetate
• SMILES: COC(=O)C[C@@H]1OCc2cc(OCc3ccc4c(c3)-c3c(C)cc(OCCCS(C)(=O)=O)cc3CC(C)(C)O4)ccc21
• InChI: InChI=1S/C33H38O8S/c1-21-13-26(38-11-6-12-42(5,35)36)15-23-18-33(2,3)41-29-10-7-22(14-28(29)32(21)23)19-39-25-8-9-27-24(16-25)20-40-30(27)17-31(34)37-4/h7-10,13-16,30H,6,11-12,17-20H2,1-5H3/t30-/m0/s1
• InChIKey: KCJDFPMMNAOREC-PMERELPUSA-N
• XLogP: 5.90
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-5-[[6,6,11-trimethyl-9-(3-methylsulfonylpropoxy)-7H-benzo[d][1]benzoxepin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-1-yl]acetate?

The IUPAC name of methyl 2-[(1S)-5-[[6,6,11-trimethyl-9-(3-methylsulfonylpropoxy)-7H-benzo[d][1]benzoxepin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-1-yl]acetate (CID 118644855) is methyl 2-[(1S)-5-[[6,6,11-trimethyl-9-(3-methylsulfonylpropoxy)-7H-benzo[d][1]benzoxepin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-1-yl]acetate.

What is the SMILES notation for methyl 2-[(1S)-5-[[6,6,11-trimethyl-9-(3-methylsulfonylpropoxy)-7H-benzo[d][1]benzoxepin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-1-yl]acetate?

The canonical SMILES for methyl 2-[(1S)-5-[[6,6,11-trimethyl-9-(3-methylsulfonylpropoxy)-7H-benzo[d][1]benzoxepin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-1-yl]acetate is COC(=O)C[C@@H]1OCc2cc(OCc3ccc4c(c3)-c3c(C)cc(OCCCS(C)(=O)=O)cc3CC(C)(C)O4)ccc21.

What is the InChIKey of methyl 2-[(1S)-5-[[6,6,11-trimethyl-9-(3-methylsulfonylpropoxy)-7H-benzo[d][1]benzoxepin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-1-yl]acetate?

The InChIKey is KCJDFPMMNAOREC-PMERELPUSA-N. The full InChI is InChI=1S/C33H38O8S/c1-21-13-26(38-11-6-12-42(5,35)36)15-23-18-33(2,3)41-29-10-7-22(14-28(29)32(21)23)19-39-25-8-9-27-24(16-25)20-40-30(27)17-31(34)37-4/h7-10,13-16,30H,6,11-12,17-20H2,1-5H3/t30-/m0/s1.

What are the key properties of methyl 2-[(1S)-5-[[6,6,11-trimethyl-9-(3-methylsulfonylpropoxy)-7H-benzo[d][1]benzoxepin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-1-yl]acetate?

methyl 2-[(1S)-5-[[6,6,11-trimethyl-9-(3-methylsulfonylpropoxy)-7H-benzo[d][1]benzoxepin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-1-yl]acetate has a molecular weight of 594.73 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S)-5-[[6,6,11-trimethyl-9-(3-methylsulfonylpropoxy)-7H-benzo[d][1]benzoxepin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-1-yl]acetate is sourced from PubChem (CID 118644855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).