(5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate

C23H17NO5 — CID 58325865

IUPAC(5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(C)ccc1C21OC(=O)c2cc(N)ccc21
InChIInChI=1S/C23H17NO5/c1-12-3-6-18-20(9-12)28-21-11-15(27-13(2)25)5-8-19(21)23(18)17-7-4-14(24)10-16(17)22(26)29-23/h3-11H,24H2,1-2H3
InChIKeyNZHLUSWBKPADBR-UHFFFAOYSA-N
MW387.39 g/mol
LogP4.07
Rot. Bonds1

About (5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate

(5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate (PubChem CID 58325865) has the molecular formula C23H17NO5 and a molecular weight of 387.39 g/mol. Its IUPAC name is (5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate.

Molecular Properties

Compound Name(5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
PubChem CID58325865
Molecular FormulaC23H17NO5
Molecular Weight387.39 g/mol
Exact Mass387.11
IUPAC Name(5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(C)ccc1C21OC(=O)c2cc(N)ccc21
InChIInChI=1S/C23H17NO5/c1-12-3-6-18-20(9-12)28-21-11-15(27-13(2)25)5-8-19(21)23(18)17-7-4-14(24)10-16(17)22(26)29-23/h3-11H,24H2,1-2H3
InChIKeyNZHLUSWBKPADBR-UHFFFAOYSA-N
XLogP4.07
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
[5-[2-(4-cyanophenyl)ethynyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 58325863
2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid
CID 91060599
3'-amino-5-methoxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 118336632
(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)imino-iminoazanium
CID 6370665
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
CID 67127068
[4-(5-formyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxy-2,6-dimethylphenyl] acetate
CID 122646959
3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 90689393
(6'-acetyloxy-5-carbonazidoyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 91188977
acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 90792179
(4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 57227385
acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate;acetyloxymethyl 2-(N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-amino-2-methoxyanilino)acetate;3'-acetyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;deuterio(fluoro)methane
CID 157250901

Frequently Asked Questions

What is the IUPAC name of (5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
The IUPAC name of (5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate (CID 58325865) is (5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate.
What is the SMILES notation for (5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
The canonical SMILES for (5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate is CC(=O)Oc1ccc2c(c1)Oc1cc(C)ccc1C21OC(=O)c2cc(N)ccc21.
What is the InChIKey of (5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
The InChIKey is NZHLUSWBKPADBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO5/c1-12-3-6-18-20(9-12)28-21-11-15(27-13(2)25)5-8-19(21)23(18)17-7-4-14(24)10-16(17)22(26)29-23/h3-11H,24H2,1-2H3.
What are the key properties of (5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
(5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate has a molecular weight of 387.39 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate is sourced from PubChem (CID 58325865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).