acetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-(3',6'-diazido-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]acetate

C31H23N7O12 — CID 89306941

IUPACacetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-(3',6'-diazido-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]acetate
SMILESCC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)C(=O)c1ccc2c(c1)C(=O)OC21c2ccc(N=[N+]=[N-])cc2Oc2cc(N=[N+]=[N-])ccc21
InChIInChI=1S/C31H23N7O12/c1-16(39)45-14-47-27(41)12-38(13-28(42)48-15-46-17(2)40)29(43)18-3-6-22-21(9-18)30(44)50-31(22)23-7-4-19(34-36-32)10-25(23)49-26-11-20(35-37-33)5-8-24(26)31/h3-11H,12-15H2,1-2H3
InChIKeyQIAZHSBWGCYJGQ-UHFFFAOYSA-N
MW685.56 g/mol
LogP4.71
Rot. Bonds11

About acetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-(3',6'-diazido-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]acetate

acetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-(3',6'-diazido-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]acetate (PubChem CID 89306941) has the molecular formula C31H23N7O12 and a molecular weight of 685.56 g/mol. Its IUPAC name is acetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-(3',6'-diazido-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]acetate.

Molecular Properties

Compound Nameacetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-(3',6'-diazido-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]acetate
PubChem CID89306941
Molecular FormulaC31H23N7O12
Molecular Weight685.56 g/mol
Exact Mass685.14
IUPAC Nameacetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-(3',6'-diazido-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]acetate
SMILESCC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)C(=O)c1ccc2c(c1)C(=O)OC21c2ccc(N=[N+]=[N-])cc2Oc2cc(N=[N+]=[N-])ccc21
InChIInChI=1S/C31H23N7O12/c1-16(39)45-14-47-27(41)12-38(13-28(42)48-15-46-17(2)40)29(43)18-3-6-22-21(9-18)30(44)50-31(22)23-7-4-19(34-36-32)10-25(23)49-26-11-20(35-37-33)5-8-24(26)31/h3-11H,12-15H2,1-2H3
InChIKeyQIAZHSBWGCYJGQ-UHFFFAOYSA-N
XLogP4.71
TPSA258.56 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.56
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-(3',6'-diazido-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]acetate?
The IUPAC name of acetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-(3',6'-diazido-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]acetate (CID 89306941) is acetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-(3',6'-diazido-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]acetate.
What is the SMILES notation for acetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-(3',6'-diazido-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]acetate?
The canonical SMILES for acetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-(3',6'-diazido-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]acetate is CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)C(=O)c1ccc2c(c1)C(=O)OC21c2ccc(N=[N+]=[N-])cc2Oc2cc(N=[N+]=[N-])ccc21.
What is the InChIKey of acetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-(3',6'-diazido-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]acetate?
The InChIKey is QIAZHSBWGCYJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N7O12/c1-16(39)45-14-47-27(41)12-38(13-28(42)48-15-46-17(2)40)29(43)18-3-6-22-21(9-18)30(44)50-31(22)23-7-4-19(34-36-32)10-25(23)49-26-11-20(35-37-33)5-8-24(26)31/h3-11H,12-15H2,1-2H3.
What are the key properties of acetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-(3',6'-diazido-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]acetate?
acetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-(3',6'-diazido-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]acetate has a molecular weight of 685.56 g/mol, XLogP of 4.71, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-(3',6'-diazido-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]acetate is sourced from PubChem (CID 89306941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).