3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C22H16O5 — CID 58299391

IUPAC3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCOc1ccc2c(c1)Oc1cc(CO)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C22H16O5/c1-25-14-7-9-18-20(11-14)26-19-10-13(12-23)6-8-17(19)22(18)16-5-3-2-4-15(16)21(24)27-22/h2-11,23H,12H2,1H3
InChIKeyAYVAUKHNQMBULL-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.76
Rot. Bonds2

About 3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one

3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 58299391) has the molecular formula C22H16O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID58299391
Molecular FormulaC22H16O5
Molecular Weight360.37 g/mol
Exact Mass360.10
IUPAC Name3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCOc1ccc2c(c1)Oc1cc(CO)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C22H16O5/c1-25-14-7-9-18-20(11-14)26-19-10-13(12-23)6-8-17(19)22(18)16-5-3-2-4-15(16)21(24)27-22/h2-11,23H,12H2,1H3
InChIKeyAYVAUKHNQMBULL-UHFFFAOYSA-N
XLogP3.76
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate
CID 42614803
[4'-(hydroxymethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate
CID 155410904
3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane
CID 158761491
O-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate
CID 153370334
3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 21242146
tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620200
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
6'-methoxy-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbaldehyde
CID 170415482
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
sodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol;hydride
CID 175533354
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
CID 67127068

Frequently Asked Questions

What is the IUPAC name of 3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 58299391) is 3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one is COc1ccc2c(c1)Oc1cc(CO)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of 3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is AYVAUKHNQMBULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O5/c1-25-14-7-9-18-20(11-14)26-19-10-13(12-23)6-8-17(19)22(18)16-5-3-2-4-15(16)21(24)27-22/h2-11,23H,12H2,1H3.
What are the key properties of 3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 360.37 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 58299391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).