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

C23H16O5 — CID 89432471

IUPAC(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(C)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C23H16O5/c1-13-7-9-18-20(11-13)27-21-12-15(26-14(2)24)8-10-19(21)23(18)17-6-4-3-5-16(17)22(25)28-23/h3-12H,1-2H3
InChIKeyXMHUHLCYIBZVIX-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.49
Rot. Bonds1

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

(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate (PubChem CID 89432471) has the molecular formula C23H16O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is (6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate.

Molecular Properties

Compound Name(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
PubChem CID89432471
Molecular FormulaC23H16O5
Molecular Weight372.38 g/mol
Exact Mass372.10
IUPAC Name(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(C)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C23H16O5/c1-13-7-9-18-20(11-13)27-21-12-15(26-14(2)24)8-10-19(21)23(18)17-6-4-3-5-16(17)22(25)28-23/h3-12H,1-2H3
InChIKeyXMHUHLCYIBZVIX-UHFFFAOYSA-N
XLogP4.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
[5-[2-(4-cyanophenyl)ethynyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 58325863
[6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 101336735
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate
CID 157215631
(4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 57227385
3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 159193234
acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 90792179
2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid
CID 91060599
O-(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate
CID 161321595
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794
(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)imino-iminoazanium
CID 6370665

Frequently Asked Questions

What is the IUPAC name of (6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
The IUPAC name of (6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate (CID 89432471) is (6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate.
What is the SMILES notation for (6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
The canonical SMILES for (6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate is CC(=O)Oc1ccc2c(c1)Oc1cc(C)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of (6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
The InChIKey is XMHUHLCYIBZVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O5/c1-13-7-9-18-20(11-13)27-21-12-15(26-14(2)24)8-10-19(21)23(18)17-6-4-3-5-16(17)22(25)28-23/h3-12H,1-2H3.
What are the key properties of (6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate has a molecular weight of 372.38 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate is sourced from PubChem (CID 89432471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).