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

C22H14I2O5 — CID 25113374

IUPAC3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1cc2c(c(I)c1O)Oc1c(cc(C)c(O)c1I)C21OC(=O)c2ccccc21
InChIInChI=1S/C22H14I2O5/c1-9-7-13-19(15(23)17(9)25)28-20-14(8-10(2)18(26)16(20)24)22(13)12-6-4-3-5-11(12)21(27)29-22/h3-8,25-26H,1-2H3
InChIKeyRPSDBCNTVXHSII-UHFFFAOYSA-N
MW612.16 g/mol
LogP5.49
Rot. Bonds

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

3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 25113374) has the molecular formula C22H14I2O5 and a molecular weight of 612.16 g/mol. Its IUPAC name is 3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID25113374
Molecular FormulaC22H14I2O5
Molecular Weight612.16 g/mol
Exact Mass611.89
IUPAC Name3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1cc2c(c(I)c1O)Oc1c(cc(C)c(O)c1I)C21OC(=O)c2ccccc21
InChIInChI=1S/C22H14I2O5/c1-9-7-13-19(15(23)17(9)25)28-20-14(8-10(2)18(26)16(20)24)22(13)12-6-4-3-5-11(12)21(27)29-22/h3-8,25-26H,1-2H3
InChIKeyRPSDBCNTVXHSII-UHFFFAOYSA-N
XLogP5.49
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.16
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 25113374) is 3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1cc2c(c(I)c1O)Oc1c(cc(C)c(O)c1I)C21OC(=O)c2ccccc21.
What is the InChIKey of 3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is RPSDBCNTVXHSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14I2O5/c1-9-7-13-19(15(23)17(9)25)28-20-14(8-10(2)18(26)16(20)24)22(13)12-6-4-3-5-11(12)21(27)29-22/h3-8,25-26H,1-2H3.
What are the key properties of 3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 612.16 g/mol, XLogP of 5.49, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 25113374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).