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

C25H20O8 — CID 101336735

IUPAC[6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(OCC(O)CO)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C25H20O8/c1-14(27)31-17-7-9-21-23(11-17)32-22-10-16(30-13-15(28)12-26)6-8-20(22)25(21)19-5-3-2-4-18(19)24(29)33-25/h2-11,15,26,28H,12-13H2,1H3
InChIKeyXVQKOKDJWTYSKQ-UHFFFAOYSA-N
MW448.43 g/mol
LogP2.91
Rot. Bonds5

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

[6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate (PubChem CID 101336735) has the molecular formula C25H20O8 and a molecular weight of 448.43 g/mol. Its IUPAC name is [6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate.

Molecular Properties

Compound Name[6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
PubChem CID101336735
Molecular FormulaC25H20O8
Molecular Weight448.43 g/mol
Exact Mass448.12
IUPAC Name[6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(OCC(O)CO)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C25H20O8/c1-14(27)31-17-7-9-21-23(11-17)32-22-10-16(30-13-15(28)12-26)6-8-20(22)25(21)19-5-3-2-4-18(19)24(29)33-25/h2-11,15,26,28H,12-13H2,1H3
InChIKeyXVQKOKDJWTYSKQ-UHFFFAOYSA-N
XLogP2.91
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
CID 67127068
3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 159193234
2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid
CID 91060599
(4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 57227385
acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 90792179
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391
(5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 58325865
(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)imino-iminoazanium
CID 6370665
acetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate
CID 169432650
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'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?
The IUPAC name of [6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate (CID 101336735) is [6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate.
What is the SMILES notation for [6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?
The canonical SMILES for [6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate is CC(=O)Oc1ccc2c(c1)Oc1cc(OCC(O)CO)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of [6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?
The InChIKey is XVQKOKDJWTYSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O8/c1-14(27)31-17-7-9-21-23(11-17)32-22-10-16(30-13-15(28)12-26)6-8-20(22)25(21)19-5-3-2-4-18(19)24(29)33-25/h2-11,15,26,28H,12-13H2,1H3.
What are the key properties of [6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?
[6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate has a molecular weight of 448.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate is sourced from PubChem (CID 101336735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).