methyl 2-[(3S)-6-[[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 118629907

About methyl 2-[(3S)-6-[[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-[(3S)-6-[[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 118629907) has the molecular formula C32H34O8S and a molecular weight of 578.68 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[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-[(3S)-6-[[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: 118629907
• Molecular Formula: C32H34O8S
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.20
• IUPAC Name: methyl 2-[(3S)-6-[[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]1COc2cc(OCc3ccc4c(c3)-c3c(C)cc(OC5CCS(=O)(=O)CC5)cc3CCO4)ccc21
• InChI: InChI=1S/C32H34O8S/c1-20-13-26(40-24-8-11-41(34,35)12-9-24)15-22-7-10-37-29-6-3-21(14-28(29)32(20)22)18-38-25-4-5-27-23(16-31(33)36-2)19-39-30(27)17-25/h3-6,13-15,17,23-24H,7-12,16,18-19H2,1-2H3/t23-/m1/s1
• InChIKey: LUACRUCOYKBTIE-HSZRJFAPSA-N
• XLogP: 5.17
• 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	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[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-[(3S)-6-[[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 118629907) is methyl 2-[(3S)-6-[[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-[(3S)-6-[[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-[(3S)-6-[[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]1COc2cc(OCc3ccc4c(c3)-c3c(C)cc(OC5CCS(=O)(=O)CC5)cc3CCO4)ccc21.

What is the InChIKey of methyl 2-[(3S)-6-[[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 LUACRUCOYKBTIE-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H34O8S/c1-20-13-26(40-24-8-11-41(34,35)12-9-24)15-22-7-10-37-29-6-3-21(14-28(29)32(20)22)18-38-25-4-5-27-23(16-31(33)36-2)19-39-30(27)17-25/h3-6,13-15,17,23-24H,7-12,16,18-19H2,1-2H3/t23-/m1/s1.

What are the key properties of methyl 2-[(3S)-6-[[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-[(3S)-6-[[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 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-6-[[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 118629907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).