2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-6-formamidohexanoic acid

C27H23NO8 — CID 87627147

IUPAC2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-6-formamidohexanoic acid
SMILESO=CNCCCCC(C(=O)O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C27H23NO8/c29-14-28-10-2-1-3-18(25(32)33)15-4-7-19-22(11-15)27(36-26(19)34)20-8-5-16(30)12-23(20)35-24-13-17(31)6-9-21(24)27/h4-9,11-14,18,30-31H,1-3,10H2,(H,28,29)(H,32,33)
InChIKeyNNWVWCHOLLEXHE-UHFFFAOYSA-N
MW489.48 g/mol
LogP3.75
Rot. Bonds8

About 2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-6-formamidohexanoic acid

2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-6-formamidohexanoic acid (PubChem CID 87627147) has the molecular formula C27H23NO8 and a molecular weight of 489.48 g/mol. Its IUPAC name is 2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-6-formamidohexanoic acid.

Molecular Properties

Compound Name2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-6-formamidohexanoic acid
PubChem CID87627147
Molecular FormulaC27H23NO8
Molecular Weight489.48 g/mol
Exact Mass489.14
IUPAC Name2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-6-formamidohexanoic acid
SMILESO=CNCCCCC(C(=O)O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C27H23NO8/c29-14-28-10-2-1-3-18(25(32)33)15-4-7-19-22(11-15)27(36-26(19)34)20-8-5-16(30)12-23(20)35-24-13-17(31)6-9-21(24)27/h4-9,11-14,18,30-31H,1-3,10H2,(H,28,29)(H,32,33)
InChIKeyNNWVWCHOLLEXHE-UHFFFAOYSA-N
XLogP3.75
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2-iodoacetamide
CID 68662569
N-(5-aminopentyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 155291841
5-amino-2-ethylpentanoic acid;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 131715159
2-amino-3-sulfanylpropanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 87319479
3',6'-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 154578233
(2S)-2-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoyl iodide
CID 88883607
3',6'-dihydroxy-5-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 10276183
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
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

Frequently Asked Questions

What is the IUPAC name of 2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-6-formamidohexanoic acid?
The IUPAC name of 2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-6-formamidohexanoic acid (CID 87627147) is 2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-6-formamidohexanoic acid.
What is the SMILES notation for 2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-6-formamidohexanoic acid?
The canonical SMILES for 2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-6-formamidohexanoic acid is O=CNCCCCC(C(=O)O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-6-formamidohexanoic acid?
The InChIKey is NNWVWCHOLLEXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO8/c29-14-28-10-2-1-3-18(25(32)33)15-4-7-19-22(11-15)27(36-26(19)34)20-8-5-16(30)12-23(20)35-24-13-17(31)6-9-21(24)27/h4-9,11-14,18,30-31H,1-3,10H2,(H,28,29)(H,32,33).
What are the key properties of 2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-6-formamidohexanoic acid?
2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-6-formamidohexanoic acid has a molecular weight of 489.48 g/mol, XLogP of 3.75, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-6-formamidohexanoic acid is sourced from PubChem (CID 87627147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).