4-hydroxy-3-(2-iodo-4,6-dimethylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

C17H20INO4 — CID 66797695

IUPAC4-hydroxy-3-(2-iodo-4,6-dimethylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)OC(=O)C(c1c(C)cc(C)cc1I)=C2O
InChIInChI=1S/C17H20INO4/c1-10-8-11(2)13(12(18)9-10)14-15(20)17(23-16(14)21)4-6-19(22-3)7-5-17/h8-9,20H,4-7H2,1-3H3
InChIKeyXCMXEJYUCVSVOG-UHFFFAOYSA-N
MW429.25 g/mol
LogP3.13
Rot. Bonds2

About 4-hydroxy-3-(2-iodo-4,6-dimethylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

4-hydroxy-3-(2-iodo-4,6-dimethylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (PubChem CID 66797695) has the molecular formula C17H20INO4 and a molecular weight of 429.25 g/mol. Its IUPAC name is 4-hydroxy-3-(2-iodo-4,6-dimethylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(2-iodo-4,6-dimethylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
PubChem CID66797695
Molecular FormulaC17H20INO4
Molecular Weight429.25 g/mol
Exact Mass429.04
IUPAC Name4-hydroxy-3-(2-iodo-4,6-dimethylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)OC(=O)C(c1c(C)cc(C)cc1I)=C2O
InChIInChI=1S/C17H20INO4/c1-10-8-11(2)13(12(18)9-10)14-15(20)17(23-16(14)21)4-6-19(22-3)7-5-17/h8-9,20H,4-7H2,1-3H3
InChIKeyXCMXEJYUCVSVOG-UHFFFAOYSA-N
XLogP3.13
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.25
LogP ≤ 53.13
H-Bond Donors ≤ 51
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 4-hydroxy-3-(2-iodo-4,6-dimethylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-hydroxy-3-(2-iodo-4,6-dimethylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (CID 66797695) is 4-hydroxy-3-(2-iodo-4,6-dimethylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-hydroxy-3-(2-iodo-4,6-dimethylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-hydroxy-3-(2-iodo-4,6-dimethylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is CON1CCC2(CC1)OC(=O)C(c1c(C)cc(C)cc1I)=C2O.
What is the InChIKey of 4-hydroxy-3-(2-iodo-4,6-dimethylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is XCMXEJYUCVSVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20INO4/c1-10-8-11(2)13(12(18)9-10)14-15(20)17(23-16(14)21)4-6-19(22-3)7-5-17/h8-9,20H,4-7H2,1-3H3.
What are the key properties of 4-hydroxy-3-(2-iodo-4,6-dimethylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
4-hydroxy-3-(2-iodo-4,6-dimethylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 429.25 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-iodo-4,6-dimethylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 66797695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).