2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one

C27H19NO4 — CID 44723599

IUPAC2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
SMILESO=C1c2ccccc2C2(c3ccc(O)cc3Oc3cc(O)ccc32)N1Cc1ccccc1
InChIInChI=1S/C27H19NO4/c29-18-10-12-22-24(14-18)32-25-15-19(30)11-13-23(25)27(22)21-9-5-4-8-20(21)26(31)28(27)16-17-6-2-1-3-7-17/h1-15,29-30H,16H2
InChIKeyNFXKIGBFYJJPIT-UHFFFAOYSA-N
MW421.45 g/mol
LogP5.15
Rot. Bonds2

About 2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one

2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 44723599) has the molecular formula C27H19NO4 and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
PubChem CID44723599
Molecular FormulaC27H19NO4
Molecular Weight421.45 g/mol
Exact Mass421.13
IUPAC Name2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
SMILESO=C1c2ccccc2C2(c3ccc(O)cc3Oc3cc(O)ccc32)N1Cc1ccccc1
InChIInChI=1S/C27H19NO4/c29-18-10-12-22-24(14-18)32-25-15-19(30)11-13-23(25)27(22)21-9-5-4-8-20(21)26(31)28(27)16-17-6-2-1-3-7-17/h1-15,29-30H,16H2
InChIKeyNFXKIGBFYJJPIT-UHFFFAOYSA-N
XLogP5.15
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 6-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)hexanoate
CID 15883724
methyl 2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)acetate
CID 10982310
2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)oxyacetic acid
CID 11825647
3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one
CID 155404558
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148
3',6'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane
CID 159045436
3',6'-dihydroxy-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 135637383
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
2'-benzylspiro[1,3-oxazolidine-5,3'-isoindole]-1',2,4-trione
CID 46210542
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
2-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
CID 172953338

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one (CID 44723599) is 2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one is O=C1c2ccccc2C2(c3ccc(O)cc3Oc3cc(O)ccc32)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is NFXKIGBFYJJPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO4/c29-18-10-12-22-24(14-18)32-25-15-19(30)11-13-23(25)27(22)21-9-5-4-8-20(21)26(31)28(27)16-17-6-2-1-3-7-17/h1-15,29-30H,16H2.
What are the key properties of 2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one?
2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 421.45 g/mol, XLogP of 5.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 44723599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).