5-amino-3'-hydroxy-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one

C26H24BNO6 — CID 153386911

IUPAC5-amino-3'-hydroxy-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC1(C)OB(c2ccc3c(c2)Oc2cc(O)ccc2C32OC(=O)c3ccc(N)cc32)OC1(C)C
InChIInChI=1S/C26H24BNO6/c1-24(2)25(3,4)34-27(33-24)14-5-9-18-21(11-14)31-22-13-16(29)7-10-19(22)26(18)20-12-15(28)6-8-17(20)23(30)32-26/h5-13,29H,28H2,1-4H3
InChIKeyGXGDDBHUZOUDKC-UHFFFAOYSA-N
MW457.29 g/mol
LogP3.84
Rot. Bonds1

About 5-amino-3'-hydroxy-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one

5-amino-3'-hydroxy-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 153386911) has the molecular formula C26H24BNO6 and a molecular weight of 457.29 g/mol. Its IUPAC name is 5-amino-3'-hydroxy-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name5-amino-3'-hydroxy-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID153386911
Molecular FormulaC26H24BNO6
Molecular Weight457.29 g/mol
Exact Mass457.17
IUPAC Name5-amino-3'-hydroxy-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC1(C)OB(c2ccc3c(c2)Oc2cc(O)ccc2C32OC(=O)c3ccc(N)cc32)OC1(C)C
InChIInChI=1S/C26H24BNO6/c1-24(2)25(3,4)34-27(33-24)14-5-9-18-21(11-14)31-22-13-16(29)7-10-19(22)26(18)20-12-15(28)6-8-17(20)23(30)32-26/h5-13,29H,28H2,1-4H3
InChIKeyGXGDDBHUZOUDKC-UHFFFAOYSA-N
XLogP3.84
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.29
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3',6'-dihydroxy-5-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 10276183
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrobromide
CID 70191033
5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
CID 67619048
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-[[3'-hydroxy-1-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide
CID 153386916
3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane
CID 143870788
2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2-iodoacetamide
CID 68662569
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084

Frequently Asked Questions

What is the IUPAC name of 5-amino-3'-hydroxy-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 5-amino-3'-hydroxy-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 153386911) is 5-amino-3'-hydroxy-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 5-amino-3'-hydroxy-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 5-amino-3'-hydroxy-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one is CC1(C)OB(c2ccc3c(c2)Oc2cc(O)ccc2C32OC(=O)c3ccc(N)cc32)OC1(C)C.
What is the InChIKey of 5-amino-3'-hydroxy-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is GXGDDBHUZOUDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BNO6/c1-24(2)25(3,4)34-27(33-24)14-5-9-18-21(11-14)31-22-13-16(29)7-10-19(22)26(18)20-12-15(28)6-8-17(20)23(30)32-26/h5-13,29H,28H2,1-4H3.
What are the key properties of 5-amino-3'-hydroxy-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
5-amino-3'-hydroxy-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 457.29 g/mol, XLogP of 3.84, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3'-hydroxy-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 153386911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).