acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[(3',6'-diacetyloxy-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate

C42H34F2N2O17 — CID 134265329

About acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[(3',6'-diacetyloxy-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate

acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[(3',6'-diacetyloxy-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate (PubChem CID 134265329) has the molecular formula C42H34F2N2O17 and a molecular weight of 876.73 g/mol. Its IUPAC name is acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[(3',6'-diacetyloxy-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate.

Molecular Properties

• Compound Name: acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[(3',6'-diacetyloxy-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate
• PubChem CID: 134265329
• Molecular Formula: C42H34F2N2O17
• Molecular Weight: 876.73 g/mol
• Exact Mass: 876.18
• IUPAC Name: acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[(3',6'-diacetyloxy-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate
• SMILES: COc1ccc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(F)c(OC(C)=O)cc3Oc3cc(OC(C)=O)c(F)cc32)cc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
• InChI: InChI=1S/C42H34F2N2O17/c1-20(47)56-18-58-38(51)16-46(17-39(52)59-19-57-21(2)48)32-11-25(7-9-33(32)55-5)45-40(53)24-6-8-27-26(10-24)41(54)63-42(27)28-12-30(43)36(60-22(3)49)14-34(28)62-35-15-37(61-23(4)50)31(44)13-29(35)42/h6-15H,16-19H2,1-5H3,(H,45,53)
• InChIKey: UCNMOQBEDRADFX-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 234.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.73
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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]-5-[(3',6'-diacetyloxy-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate?

The IUPAC name of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[(3',6'-diacetyloxy-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate (CID 134265329) is acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[(3',6'-diacetyloxy-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate.

What is the SMILES notation for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[(3',6'-diacetyloxy-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate?

The canonical SMILES for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[(3',6'-diacetyloxy-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate is COc1ccc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(F)c(OC(C)=O)cc3Oc3cc(OC(C)=O)c(F)cc32)cc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O.

What is the InChIKey of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[(3',6'-diacetyloxy-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate?

The InChIKey is UCNMOQBEDRADFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34F2N2O17/c1-20(47)56-18-58-38(51)16-46(17-39(52)59-19-57-21(2)48)32-11-25(7-9-33(32)55-5)45-40(53)24-6-8-27-26(10-24)41(54)63-42(27)28-12-30(43)36(60-22(3)49)14-34(28)62-35-15-37(61-23(4)50)31(44)13-29(35)42/h6-15H,16-19H2,1-5H3,(H,45,53).

What are the key properties of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[(3',6'-diacetyloxy-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate?

acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[(3',6'-diacetyloxy-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate has a molecular weight of 876.73 g/mol, XLogP of 4.58, 14 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[(3',6'-diacetyloxy-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate is sourced from PubChem (CID 134265329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).