2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid

C26H18O9 — CID 91060599

IUPAC2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc(CC(=O)O)ccc21
InChIInChI=1S/C26H18O9/c1-13(27)32-16-4-7-20-22(11-16)34-23-12-17(33-14(2)28)5-8-21(23)26(20)19-6-3-15(10-24(29)30)9-18(19)25(31)35-26/h3-9,11-12H,10H2,1-2H3,(H,29,30)
InChIKeyXITYEQLSCDLZQI-UHFFFAOYSA-N
MW474.42 g/mol
LogP3.73
Rot. Bonds4

About 2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid

2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid (PubChem CID 91060599) has the molecular formula C26H18O9 and a molecular weight of 474.42 g/mol. Its IUPAC name is 2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid
PubChem CID91060599
Molecular FormulaC26H18O9
Molecular Weight474.42 g/mol
Exact Mass474.10
IUPAC Name2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc(CC(=O)O)ccc21
InChIInChI=1S/C26H18O9/c1-13(27)32-16-4-7-20-22(11-16)34-23-12-17(33-14(2)28)5-8-21(23)26(20)19-6-3-15(10-24(29)30)9-18(19)25(31)35-26/h3-9,11-12H,10H2,1-2H3,(H,29,30)
InChIKeyXITYEQLSCDLZQI-UHFFFAOYSA-N
XLogP3.73
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)imino-iminoazanium
CID 6370665
3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 90689393
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
(5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 58325865
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
CID 67127068
(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
(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)methyl acetate
CID 22501387
3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 54321497
[6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 101336735
[5-[2-(4-cyanophenyl)ethynyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 58325863

Frequently Asked Questions

What is the IUPAC name of 2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid?
The IUPAC name of 2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid (CID 91060599) is 2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid.
What is the SMILES notation for 2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid?
The canonical SMILES for 2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid is CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc(CC(=O)O)ccc21.
What is the InChIKey of 2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid?
The InChIKey is XITYEQLSCDLZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O9/c1-13(27)32-16-4-7-20-22(11-16)34-23-12-17(33-14(2)28)5-8-21(23)26(20)19-6-3-15(10-24(29)30)9-18(19)25(31)35-26/h3-9,11-12H,10H2,1-2H3,(H,29,30).
What are the key properties of 2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid?
2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid has a molecular weight of 474.42 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid is sourced from PubChem (CID 91060599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).