methyl 2-[(2S,3S)-2-[[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C32H34O8S — CID 137364233

About methyl 2-[(2S,3S)-2-[[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(2S,3S)-2-[[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 137364233) has the molecular formula C32H34O8S and a molecular weight of 578.68 g/mol. Its IUPAC name is methyl 2-[(2S,3S)-2-[[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,3S)-2-[[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 137364233
• Molecular Formula: C32H34O8S
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.20
• IUPAC Name: methyl 2-[(2S,3S)-2-[[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)C[C@H]1c2ccccc2O[C@@H]1OCc1ccc2c(c1)-c1c(C)cc(OC3CCS(=O)(=O)CC3)cc1CCO2
• InChI: InChI=1S/C32H34O8S/c1-20-15-24(39-23-10-13-41(34,35)14-11-23)17-22-9-12-37-28-8-7-21(16-27(28)31(20)22)19-38-32-26(18-30(33)36-2)25-5-3-4-6-29(25)40-32/h3-8,15-17,23,26,32H,9-14,18-19H2,1-2H3/t26-,32-/m0/s1
• InChIKey: LSEBKABNURJYPG-IEWVHIKDSA-N
• XLogP: 5.13
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S)-2-[[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[(2S,3S)-2-[[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 137364233) is methyl 2-[(2S,3S)-2-[[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[(2S,3S)-2-[[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[(2S,3S)-2-[[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@H]1c2ccccc2O[C@@H]1OCc1ccc2c(c1)-c1c(C)cc(OC3CCS(=O)(=O)CC3)cc1CCO2.

What is the InChIKey of methyl 2-[(2S,3S)-2-[[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is LSEBKABNURJYPG-IEWVHIKDSA-N. The full InChI is InChI=1S/C32H34O8S/c1-20-15-24(39-23-10-13-41(34,35)14-11-23)17-22-9-12-37-28-8-7-21(16-27(28)31(20)22)19-38-32-26(18-30(33)36-2)25-5-3-4-6-29(25)40-32/h3-8,15-17,23,26,32H,9-14,18-19H2,1-2H3/t26-,32-/m0/s1.

What are the key properties of methyl 2-[(2S,3S)-2-[[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[(2S,3S)-2-[[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 578.68 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,3S)-2-[[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 137364233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).