3',6'-dihydroxy-1',2',4,4',5',7',8'-heptaiodospiro[2-benzofuran-3,9'-xanthene]-1-one

C20H5I7O5 — CID 142907383

IUPAC3',6'-dihydroxy-1',2',4,4',5',7',8'-heptaiodospiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3c(I)cccc31)c1c(I)c(I)c(O)c(I)c1Oc1c(I)c(O)c(I)c(I)c12
InChIInChI=1S/C20H5I7O5/c21-5-3-1-2-4-6(5)20(32-19(4)30)7-9(22)11(24)15(28)13(26)17(7)31-18-8(20)10(23)12(25)16(29)14(18)27/h1-3,28-29H
InChIKeyKLVLXPHRXRPXDH-UHFFFAOYSA-N
MW1213.58 g/mol
LogP7.90
Rot. Bonds

About 3',6'-dihydroxy-1',2',4,4',5',7',8'-heptaiodospiro[2-benzofuran-3,9'-xanthene]-1-one

3',6'-dihydroxy-1',2',4,4',5',7',8'-heptaiodospiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 142907383) has the molecular formula C20H5I7O5 and a molecular weight of 1213.58 g/mol. Its IUPAC name is 3',6'-dihydroxy-1',2',4,4',5',7',8'-heptaiodospiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-dihydroxy-1',2',4,4',5',7',8'-heptaiodospiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID142907383
Molecular FormulaC20H5I7O5
Molecular Weight1213.58 g/mol
Exact Mass1213.35
IUPAC Name3',6'-dihydroxy-1',2',4,4',5',7',8'-heptaiodospiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3c(I)cccc31)c1c(I)c(I)c(O)c(I)c1Oc1c(I)c(O)c(I)c(I)c12
InChIInChI=1S/C20H5I7O5/c21-5-3-1-2-4-6(5)20(32-19(4)30)7-9(22)11(24)15(28)13(26)17(7)31-18-8(20)10(23)12(25)16(29)14(18)27/h1-3,28-29H
InChIKeyKLVLXPHRXRPXDH-UHFFFAOYSA-N
XLogP7.90
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001213.58
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxy-1',2',4,4',5',7',8'-heptaiodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-dihydroxy-1',2',4,4',5',7',8'-heptaiodospiro[2-benzofuran-3,9'-xanthene]-1-one (CID 142907383) is 3',6'-dihydroxy-1',2',4,4',5',7',8'-heptaiodospiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-dihydroxy-1',2',4,4',5',7',8'-heptaiodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-dihydroxy-1',2',4,4',5',7',8'-heptaiodospiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3c(I)cccc31)c1c(I)c(I)c(O)c(I)c1Oc1c(I)c(O)c(I)c(I)c12.
What is the InChIKey of 3',6'-dihydroxy-1',2',4,4',5',7',8'-heptaiodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is KLVLXPHRXRPXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H5I7O5/c21-5-3-1-2-4-6(5)20(32-19(4)30)7-9(22)11(24)15(28)13(26)17(7)31-18-8(20)10(23)12(25)16(29)14(18)27/h1-3,28-29H.
What are the key properties of 3',6'-dihydroxy-1',2',4,4',5',7',8'-heptaiodospiro[2-benzofuran-3,9'-xanthene]-1-one?
3',6'-dihydroxy-1',2',4,4',5',7',8'-heptaiodospiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 1213.58 g/mol, XLogP of 7.90, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxy-1',2',4,4',5',7',8'-heptaiodospiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 142907383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).