7-amino-3',6'-dihydroxy-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one

C22H17NO5 — CID 54166579

IUPAC7-amino-3',6'-dihydroxy-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1c(O)ccc2c1Oc1c(ccc(O)c1C)C21OC(=O)c2c(N)cccc21
InChIInChI=1S/C22H17NO5/c1-10-16(24)8-6-13-19(10)27-20-11(2)17(25)9-7-14(20)22(13)12-4-3-5-15(23)18(12)21(26)28-22/h3-9,24-25H,23H2,1-2H3
InChIKeyOSBBXWMJKCUOSC-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.86
Rot. Bonds

About 7-amino-3',6'-dihydroxy-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one

7-amino-3',6'-dihydroxy-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 54166579) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is 7-amino-3',6'-dihydroxy-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name7-amino-3',6'-dihydroxy-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID54166579
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Name7-amino-3',6'-dihydroxy-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1c(O)ccc2c1Oc1c(ccc(O)c1C)C21OC(=O)c2c(N)cccc21
InChIInChI=1S/C22H17NO5/c1-10-16(24)8-6-13-19(10)27-20-11(2)17(25)9-7-14(20)22(13)12-4-3-5-15(23)18(12)21(26)28-22/h3-9,24-25H,23H2,1-2H3
InChIKeyOSBBXWMJKCUOSC-UHFFFAOYSA-N
XLogP3.86
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3',6'-dihydroxy-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 7-amino-3',6'-dihydroxy-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 54166579) is 7-amino-3',6'-dihydroxy-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 7-amino-3',6'-dihydroxy-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 7-amino-3',6'-dihydroxy-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1c(O)ccc2c1Oc1c(ccc(O)c1C)C21OC(=O)c2c(N)cccc21.
What is the InChIKey of 7-amino-3',6'-dihydroxy-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is OSBBXWMJKCUOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5/c1-10-16(24)8-6-13-19(10)27-20-11(2)17(25)9-7-14(20)22(13)12-4-3-5-15(23)18(12)21(26)28-22/h3-9,24-25H,23H2,1-2H3.
What are the key properties of 7-amino-3',6'-dihydroxy-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
7-amino-3',6'-dihydroxy-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 375.38 g/mol, XLogP of 3.86, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3',6'-dihydroxy-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 54166579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).