(6'-acetyloxy-4,5-diamino-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate

C24H16F2N2O7 — CID 18522191

IUPAC(6'-acetyloxy-4,5-diamino-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
SMILESCC(=O)Oc1cc2c(cc1F)C1(OC(=O)c3c1ccc(N)c3N)c1cc(F)c(OC(C)=O)cc1O2
InChIInChI=1S/C24H16F2N2O7/c1-9(29)32-19-7-17-12(5-14(19)25)24(11-3-4-16(27)22(28)21(11)23(31)35-24)13-6-15(26)20(33-10(2)30)8-18(13)34-17/h3-8H,27-28H2,1-2H3
InChIKeyUGAFCIYZIMLJKY-UHFFFAOYSA-N
MW482.40 g/mol
LogP3.55
Rot. Bonds2

About (6'-acetyloxy-4,5-diamino-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate

(6'-acetyloxy-4,5-diamino-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate (PubChem CID 18522191) has the molecular formula C24H16F2N2O7 and a molecular weight of 482.40 g/mol. Its IUPAC name is (6'-acetyloxy-4,5-diamino-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate.

Molecular Properties

Compound Name(6'-acetyloxy-4,5-diamino-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
PubChem CID18522191
Molecular FormulaC24H16F2N2O7
Molecular Weight482.40 g/mol
Exact Mass482.09
IUPAC Name(6'-acetyloxy-4,5-diamino-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
SMILESCC(=O)Oc1cc2c(cc1F)C1(OC(=O)c3c1ccc(N)c3N)c1cc(F)c(OC(C)=O)cc1O2
InChIInChI=1S/C24H16F2N2O7/c1-9(29)32-19-7-17-12(5-14(19)25)24(11-3-4-16(27)22(28)21(11)23(31)35-24)13-6-15(26)20(33-10(2)30)8-18(13)34-17/h3-8H,27-28H2,1-2H3
InChIKeyUGAFCIYZIMLJKY-UHFFFAOYSA-N
XLogP3.55
TPSA140.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 6'-acetyloxy-4-amino-2',7'-difluoro-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate
CID 22967144
[6'-acetyloxy-4-(aminomethylamino)-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 91124860
6,7-difluoro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 22476663
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
acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
CID 11564045
(5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 58325865
7-acetyl-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 67395441
acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 90792179
3'-tert-butyl-2',7'-dichloro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-2',7'-difluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 159084585
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
(4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 57227385
3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 90689393

Frequently Asked Questions

What is the IUPAC name of (6'-acetyloxy-4,5-diamino-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
The IUPAC name of (6'-acetyloxy-4,5-diamino-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate (CID 18522191) is (6'-acetyloxy-4,5-diamino-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate.
What is the SMILES notation for (6'-acetyloxy-4,5-diamino-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
The canonical SMILES for (6'-acetyloxy-4,5-diamino-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate is CC(=O)Oc1cc2c(cc1F)C1(OC(=O)c3c1ccc(N)c3N)c1cc(F)c(OC(C)=O)cc1O2.
What is the InChIKey of (6'-acetyloxy-4,5-diamino-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
The InChIKey is UGAFCIYZIMLJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N2O7/c1-9(29)32-19-7-17-12(5-14(19)25)24(11-3-4-16(27)22(28)21(11)23(31)35-24)13-6-15(26)20(33-10(2)30)8-18(13)34-17/h3-8H,27-28H2,1-2H3.
What are the key properties of (6'-acetyloxy-4,5-diamino-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
(6'-acetyloxy-4,5-diamino-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate has a molecular weight of 482.40 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6'-acetyloxy-4,5-diamino-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate is sourced from PubChem (CID 18522191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).