2-[(3S)-6-[[3-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-10-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C29H30O8S — CID 118619396

About 2-[(3S)-6-[[3-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-10-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[3-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-10-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 118619396) has the molecular formula C29H30O8S and a molecular weight of 538.62 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-10-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-[[3-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-10-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 118619396
• Molecular Formula: C29H30O8S
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.17
• IUPAC Name: 2-[(3S)-6-[[3-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-10-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: CS(=O)(=O)CCCOc1ccc2c(c1)OCCc1ccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)cc1-2
• InChI: InChI=1S/C29H30O8S/c1-38(32,33)12-2-10-34-22-6-8-25-26-13-19(3-4-20(26)9-11-35-28(25)15-22)17-36-23-5-7-24-21(14-29(30)31)18-37-27(24)16-23/h3-8,13,15-16,21H,2,9-12,14,17-18H2,1H3,(H,30,31)/t21-/m1/s1
• InChIKey: AONCEYVIAOKSAH-OAQYLSRUSA-N
• XLogP: 4.63
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
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 2-[(3S)-6-[[3-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-10-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-6-[[3-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-10-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 118619396) is 2-[(3S)-6-[[3-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-10-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-6-[[3-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-10-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-6-[[3-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-10-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CS(=O)(=O)CCCOc1ccc2c(c1)OCCc1ccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)cc1-2.

What is the InChIKey of 2-[(3S)-6-[[3-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-10-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is AONCEYVIAOKSAH-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H30O8S/c1-38(32,33)12-2-10-34-22-6-8-25-26-13-19(3-4-20(26)9-11-35-28(25)15-22)17-36-23-5-7-24-21(14-29(30)31)18-37-27(24)16-23/h3-8,13,15-16,21H,2,9-12,14,17-18H2,1H3,(H,30,31)/t21-/m1/s1.

What are the key properties of 2-[(3S)-6-[[3-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-10-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[(3S)-6-[[3-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-10-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 538.62 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[[3-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-10-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 118619396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).