8-iodo-6-methoxy-5-(5,6,8-trihydroxy-4-iodo-2-methoxynaphthalen-1-yl)naphthalene-1,2,4-triol

C22H16I2O8 — CID 130383939

IUPAC8-iodo-6-methoxy-5-(5,6,8-trihydroxy-4-iodo-2-methoxynaphthalen-1-yl)naphthalene-1,2,4-triol
SMILESCOc1cc(I)c2c(O)c(O)cc(O)c2c1-c1c(OC)cc(I)c2c(O)c(O)cc(O)c12
InChIInChI=1S/C22H16I2O8/c1-31-13-3-7(23)15-17(9(25)5-11(27)21(15)29)19(13)20-14(32-2)4-8(24)16-18(20)10(26)6-12(28)22(16)30/h3-6,25-30H,1-2H3
InChIKeyWKCHGEZAJCWSBI-UHFFFAOYSA-N
MW662.17 g/mol
LogP5.12
Rot. Bonds3

About 8-iodo-6-methoxy-5-(5,6,8-trihydroxy-4-iodo-2-methoxynaphthalen-1-yl)naphthalene-1,2,4-triol

8-iodo-6-methoxy-5-(5,6,8-trihydroxy-4-iodo-2-methoxynaphthalen-1-yl)naphthalene-1,2,4-triol (PubChem CID 130383939) has the molecular formula C22H16I2O8 and a molecular weight of 662.17 g/mol. Its IUPAC name is 8-iodo-6-methoxy-5-(5,6,8-trihydroxy-4-iodo-2-methoxynaphthalen-1-yl)naphthalene-1,2,4-triol.

Molecular Properties

Compound Name8-iodo-6-methoxy-5-(5,6,8-trihydroxy-4-iodo-2-methoxynaphthalen-1-yl)naphthalene-1,2,4-triol
PubChem CID130383939
Molecular FormulaC22H16I2O8
Molecular Weight662.17 g/mol
Exact Mass661.89
IUPAC Name8-iodo-6-methoxy-5-(5,6,8-trihydroxy-4-iodo-2-methoxynaphthalen-1-yl)naphthalene-1,2,4-triol
SMILESCOc1cc(I)c2c(O)c(O)cc(O)c2c1-c1c(OC)cc(I)c2c(O)c(O)cc(O)c12
InChIInChI=1S/C22H16I2O8/c1-31-13-3-7(23)15-17(9(25)5-11(27)21(15)29)19(13)20-14(32-2)4-8(24)16-18(20)10(26)6-12(28)22(16)30/h3-6,25-30H,1-2H3
InChIKeyWKCHGEZAJCWSBI-UHFFFAOYSA-N
XLogP5.12
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.17
LogP ≤ 55.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-iodo-6-methoxy-5-(5,6,8-trihydroxy-4-iodo-2-methoxynaphthalen-1-yl)naphthalene-1,2,4-triol?
The IUPAC name of 8-iodo-6-methoxy-5-(5,6,8-trihydroxy-4-iodo-2-methoxynaphthalen-1-yl)naphthalene-1,2,4-triol (CID 130383939) is 8-iodo-6-methoxy-5-(5,6,8-trihydroxy-4-iodo-2-methoxynaphthalen-1-yl)naphthalene-1,2,4-triol.
What is the SMILES notation for 8-iodo-6-methoxy-5-(5,6,8-trihydroxy-4-iodo-2-methoxynaphthalen-1-yl)naphthalene-1,2,4-triol?
The canonical SMILES for 8-iodo-6-methoxy-5-(5,6,8-trihydroxy-4-iodo-2-methoxynaphthalen-1-yl)naphthalene-1,2,4-triol is COc1cc(I)c2c(O)c(O)cc(O)c2c1-c1c(OC)cc(I)c2c(O)c(O)cc(O)c12.
What is the InChIKey of 8-iodo-6-methoxy-5-(5,6,8-trihydroxy-4-iodo-2-methoxynaphthalen-1-yl)naphthalene-1,2,4-triol?
The InChIKey is WKCHGEZAJCWSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16I2O8/c1-31-13-3-7(23)15-17(9(25)5-11(27)21(15)29)19(13)20-14(32-2)4-8(24)16-18(20)10(26)6-12(28)22(16)30/h3-6,25-30H,1-2H3.
What are the key properties of 8-iodo-6-methoxy-5-(5,6,8-trihydroxy-4-iodo-2-methoxynaphthalen-1-yl)naphthalene-1,2,4-triol?
8-iodo-6-methoxy-5-(5,6,8-trihydroxy-4-iodo-2-methoxynaphthalen-1-yl)naphthalene-1,2,4-triol has a molecular weight of 662.17 g/mol, XLogP of 5.12, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-6-methoxy-5-(5,6,8-trihydroxy-4-iodo-2-methoxynaphthalen-1-yl)naphthalene-1,2,4-triol is sourced from PubChem (CID 130383939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).