9-(7-hydroxy-3-iodo-1-methoxy-8-methylnon-8-enoxy)-7-iodo-9-methoxy-2-methylnon-1-en-3-ol

C22H40I2O5 — CID 88754281

IUPAC9-(7-hydroxy-3-iodo-1-methoxy-8-methylnon-8-enoxy)-7-iodo-9-methoxy-2-methylnon-1-en-3-ol
SMILESC=C(C)C(O)CCCC(I)CC(OC)OC(CC(I)CCCC(O)C(=C)C)OC
InChIInChI=1S/C22H40I2O5/c1-15(2)19(25)11-7-9-17(23)13-21(27-5)29-22(28-6)14-18(24)10-8-12-20(26)16(3)4/h17-22,25-26H,1,3,7-14H2,2,4-6H3
InChIKeyPYFLBXZJOJKJER-UHFFFAOYSA-N
MW638.37 g/mol
LogP5.55
Rot. Bonds18

About 9-(7-hydroxy-3-iodo-1-methoxy-8-methylnon-8-enoxy)-7-iodo-9-methoxy-2-methylnon-1-en-3-ol

9-(7-hydroxy-3-iodo-1-methoxy-8-methylnon-8-enoxy)-7-iodo-9-methoxy-2-methylnon-1-en-3-ol (PubChem CID 88754281) has the molecular formula C22H40I2O5 and a molecular weight of 638.37 g/mol. Its IUPAC name is 9-(7-hydroxy-3-iodo-1-methoxy-8-methylnon-8-enoxy)-7-iodo-9-methoxy-2-methylnon-1-en-3-ol.

Molecular Properties

Compound Name9-(7-hydroxy-3-iodo-1-methoxy-8-methylnon-8-enoxy)-7-iodo-9-methoxy-2-methylnon-1-en-3-ol
PubChem CID88754281
Molecular FormulaC22H40I2O5
Molecular Weight638.37 g/mol
Exact Mass638.10
IUPAC Name9-(7-hydroxy-3-iodo-1-methoxy-8-methylnon-8-enoxy)-7-iodo-9-methoxy-2-methylnon-1-en-3-ol
SMILESC=C(C)C(O)CCCC(I)CC(OC)OC(CC(I)CCCC(O)C(=C)C)OC
InChIInChI=1S/C22H40I2O5/c1-15(2)19(25)11-7-9-17(23)13-21(27-5)29-22(28-6)14-18(24)10-8-12-20(26)16(3)4/h17-22,25-26H,1,3,7-14H2,2,4-6H3
InChIKeyPYFLBXZJOJKJER-UHFFFAOYSA-N
XLogP5.55
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.37
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(7-hydroxy-3-iodo-1-methoxy-8-methylnon-8-enoxy)-7-iodo-9-methoxy-2-methylnon-1-en-3-ol?
The IUPAC name of 9-(7-hydroxy-3-iodo-1-methoxy-8-methylnon-8-enoxy)-7-iodo-9-methoxy-2-methylnon-1-en-3-ol (CID 88754281) is 9-(7-hydroxy-3-iodo-1-methoxy-8-methylnon-8-enoxy)-7-iodo-9-methoxy-2-methylnon-1-en-3-ol.
What is the SMILES notation for 9-(7-hydroxy-3-iodo-1-methoxy-8-methylnon-8-enoxy)-7-iodo-9-methoxy-2-methylnon-1-en-3-ol?
The canonical SMILES for 9-(7-hydroxy-3-iodo-1-methoxy-8-methylnon-8-enoxy)-7-iodo-9-methoxy-2-methylnon-1-en-3-ol is C=C(C)C(O)CCCC(I)CC(OC)OC(CC(I)CCCC(O)C(=C)C)OC.
What is the InChIKey of 9-(7-hydroxy-3-iodo-1-methoxy-8-methylnon-8-enoxy)-7-iodo-9-methoxy-2-methylnon-1-en-3-ol?
The InChIKey is PYFLBXZJOJKJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40I2O5/c1-15(2)19(25)11-7-9-17(23)13-21(27-5)29-22(28-6)14-18(24)10-8-12-20(26)16(3)4/h17-22,25-26H,1,3,7-14H2,2,4-6H3.
What are the key properties of 9-(7-hydroxy-3-iodo-1-methoxy-8-methylnon-8-enoxy)-7-iodo-9-methoxy-2-methylnon-1-en-3-ol?
9-(7-hydroxy-3-iodo-1-methoxy-8-methylnon-8-enoxy)-7-iodo-9-methoxy-2-methylnon-1-en-3-ol has a molecular weight of 638.37 g/mol, XLogP of 5.55, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(7-hydroxy-3-iodo-1-methoxy-8-methylnon-8-enoxy)-7-iodo-9-methoxy-2-methylnon-1-en-3-ol is sourced from PubChem (CID 88754281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).