methyl 3-[(3S)-6-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate

C32H36O8S — CID 129107143

About methyl 3-[(3S)-6-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate

methyl 3-[(3S)-6-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate (PubChem CID 129107143) has the molecular formula C32H36O8S and a molecular weight of 580.70 g/mol. Its IUPAC name is methyl 3-[(3S)-6-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(3S)-6-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate
• PubChem CID: 129107143
• Molecular Formula: C32H36O8S
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.21
• IUPAC Name: methyl 3-[(3S)-6-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate
• SMILES: COC(=O)CC[C@@H]1COc2cc(OCc3ccc4c(c3)-c3c(C)cc(OCCCS(C)(=O)=O)cc3CCO4)ccc21
• InChI: InChI=1S/C32H36O8S/c1-21-15-26(37-12-4-14-41(3,34)35)17-23-11-13-38-29-9-5-22(16-28(29)32(21)23)19-39-25-7-8-27-24(6-10-31(33)36-2)20-40-30(27)18-25/h5,7-9,15-18,24H,4,6,10-14,19-20H2,1-3H3/t24-/m1/s1
• InChIKey: AKFGXCHOWIEQFQ-XMMPIXPASA-N
• XLogP: 5.42
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	5.42
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 3-[(3S)-6-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate?

The IUPAC name of methyl 3-[(3S)-6-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate (CID 129107143) is methyl 3-[(3S)-6-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate.

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

The canonical SMILES for methyl 3-[(3S)-6-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate is COC(=O)CC[C@@H]1COc2cc(OCc3ccc4c(c3)-c3c(C)cc(OCCCS(C)(=O)=O)cc3CCO4)ccc21.

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

The InChIKey is AKFGXCHOWIEQFQ-XMMPIXPASA-N. The full InChI is InChI=1S/C32H36O8S/c1-21-15-26(37-12-4-14-41(3,34)35)17-23-11-13-38-29-9-5-22(16-28(29)32(21)23)19-39-25-7-8-27-24(6-10-31(33)36-2)20-40-30(27)18-25/h5,7-9,15-18,24H,4,6,10-14,19-20H2,1-3H3/t24-/m1/s1.

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

methyl 3-[(3S)-6-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate has a molecular weight of 580.70 g/mol, XLogP of 5.42, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3S)-6-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate is sourced from PubChem (CID 129107143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).