4-(hexylamino)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid

C27H25NO7 — CID 173156043

IUPAC4-(hexylamino)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
SMILESCCCCCCNc1c(C(=O)O)ccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C27H25NO7/c1-2-3-4-5-12-28-24-17(25(31)32)8-11-20-23(24)26(33)35-27(20)18-9-6-15(29)13-21(18)34-22-14-16(30)7-10-19(22)27/h6-11,13-14,28-30H,2-5,12H2,1H3,(H,31,32)
InChIKeyLGDWRCYKDHOVSD-UHFFFAOYSA-N
MW475.50 g/mol
LogP5.36
Rot. Bonds7

About 4-(hexylamino)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid

4-(hexylamino)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid (PubChem CID 173156043) has the molecular formula C27H25NO7 and a molecular weight of 475.50 g/mol. Its IUPAC name is 4-(hexylamino)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid.

Molecular Properties

Compound Name4-(hexylamino)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
PubChem CID173156043
Molecular FormulaC27H25NO7
Molecular Weight475.50 g/mol
Exact Mass475.16
IUPAC Name4-(hexylamino)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
SMILESCCCCCCNc1c(C(=O)O)ccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C27H25NO7/c1-2-3-4-5-12-28-24-17(25(31)32)8-11-20-23(24)26(33)35-27(20)18-9-6-15(29)13-21(18)34-22-14-16(30)7-10-19(22)27/h6-11,13-14,28-30H,2-5,12H2,1H3,(H,31,32)
InChIKeyLGDWRCYKDHOVSD-UHFFFAOYSA-N
XLogP5.36
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1,2-diaminoethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 70458811
7-(butylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
CID 70462217
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;tetradecanoic acid
CID 89438548
7-acetyl-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 67395441
7-(ethylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18961660
3'-(diethylamino)-7-(octylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18781873
7-(2-aminoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 90302910
6,7-difluoro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 22476663
7-[(2S)-2-aminopropanoyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 90756649
N-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)hexanamide
CID 177336949
N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)carbamothioylamino]ethyl]-3,4,5-tridodecoxybenzamide
CID 102499810
3',6'-dihydroxy-7-(methoxymethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154937336

Frequently Asked Questions

What is the IUPAC name of 4-(hexylamino)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
The IUPAC name of 4-(hexylamino)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid (CID 173156043) is 4-(hexylamino)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid.
What is the SMILES notation for 4-(hexylamino)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
The canonical SMILES for 4-(hexylamino)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid is CCCCCCNc1c(C(=O)O)ccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 4-(hexylamino)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
The InChIKey is LGDWRCYKDHOVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO7/c1-2-3-4-5-12-28-24-17(25(31)32)8-11-20-23(24)26(33)35-27(20)18-9-6-15(29)13-21(18)34-22-14-16(30)7-10-19(22)27/h6-11,13-14,28-30H,2-5,12H2,1H3,(H,31,32).
What are the key properties of 4-(hexylamino)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
4-(hexylamino)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid has a molecular weight of 475.50 g/mol, XLogP of 5.36, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexylamino)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid is sourced from PubChem (CID 173156043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).