acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[3',6'-diacetyloxy-6-[[2-(acetyloxymethoxy)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-yloxymethoxy)ethyl]amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxyethoxy]anilino]acetate

C53H52N2O24 — CID 88599821

About acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[3',6'-diacetyloxy-6-[[2-(acetyloxymethoxy)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-yloxymethoxy)ethyl]amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxyethoxy]anilino]acetate

acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[3',6'-diacetyloxy-6-[[2-(acetyloxymethoxy)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-yloxymethoxy)ethyl]amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxyethoxy]anilino]acetate (PubChem CID 88599821) has the molecular formula C53H52N2O24 and a molecular weight of 1100.99 g/mol. Its IUPAC name is acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[3',6'-diacetyloxy-6-[[2-(acetyloxymethoxy)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-yloxymethoxy)ethyl]amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxyethoxy]anilino]acetate.

Molecular Properties

• Compound Name: acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[3',6'-diacetyloxy-6-[[2-(acetyloxymethoxy)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-yloxymethoxy)ethyl]amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxyethoxy]anilino]acetate
• PubChem CID: 88599821
• Molecular Formula: C53H52N2O24
• Molecular Weight: 1100.99 g/mol
• Exact Mass: 1100.29
• IUPAC Name: acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[3',6'-diacetyloxy-6-[[2-(acetyloxymethoxy)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-yloxymethoxy)ethyl]amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxyethoxy]anilino]acetate
• SMILES: C=C(C)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1cc2c(cc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C1(OC2=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21
• InChI: InChI=1S/C53H52N2O24/c1-30(2)68-26-72-50(63)24-55(25-51(64)75-29-71-33(5)58)43-20-38-41(53(79-52(38)65)39-14-12-36(76-34(6)59)18-45(39)78-46-19-37(77-35(7)60)13-15-40(46)53)21-47(43)67-17-16-66-44-11-9-8-10-42(44)54(22-48(61)73-27-69-31(3)56)23-49(62)74-28-70-32(4)57/h8-15,18-21H,1,16-17,22-29H2,2-7H3
• InChIKey: WTNAGRDFWZQEOF-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 306.40 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1100.99
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[3',6'-diacetyloxy-6-[[2-(acetyloxymethoxy)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-yloxymethoxy)ethyl]amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxyethoxy]anilino]acetate?

The IUPAC name of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[3',6'-diacetyloxy-6-[[2-(acetyloxymethoxy)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-yloxymethoxy)ethyl]amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxyethoxy]anilino]acetate (CID 88599821) is acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[3',6'-diacetyloxy-6-[[2-(acetyloxymethoxy)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-yloxymethoxy)ethyl]amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxyethoxy]anilino]acetate.

What is the SMILES notation for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[3',6'-diacetyloxy-6-[[2-(acetyloxymethoxy)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-yloxymethoxy)ethyl]amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxyethoxy]anilino]acetate?

The canonical SMILES for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[3',6'-diacetyloxy-6-[[2-(acetyloxymethoxy)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-yloxymethoxy)ethyl]amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxyethoxy]anilino]acetate is C=C(C)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1cc2c(cc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C1(OC2=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21.

What is the InChIKey of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[3',6'-diacetyloxy-6-[[2-(acetyloxymethoxy)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-yloxymethoxy)ethyl]amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxyethoxy]anilino]acetate?

The InChIKey is WTNAGRDFWZQEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52N2O24/c1-30(2)68-26-72-50(63)24-55(25-51(64)75-29-71-33(5)58)43-20-38-41(53(79-52(38)65)39-14-12-36(76-34(6)59)18-45(39)78-46-19-37(77-35(7)60)13-15-40(46)53)21-47(43)67-17-16-66-44-11-9-8-10-42(44)54(22-48(61)73-27-69-31(3)56)23-49(62)74-28-70-32(4)57/h8-15,18-21H,1,16-17,22-29H2,2-7H3.

What are the key properties of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[3',6'-diacetyloxy-6-[[2-(acetyloxymethoxy)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-yloxymethoxy)ethyl]amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxyethoxy]anilino]acetate?

acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[3',6'-diacetyloxy-6-[[2-(acetyloxymethoxy)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-yloxymethoxy)ethyl]amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxyethoxy]anilino]acetate has a molecular weight of 1100.99 g/mol, XLogP of 4.42, 26 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[3',6'-diacetyloxy-6-[[2-(acetyloxymethoxy)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-yloxymethoxy)ethyl]amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]oxyethoxy]anilino]acetate is sourced from PubChem (CID 88599821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).