1-hydroxy-2-(2,4,6-trimethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one

C20H25NO4 — CID 54741184

IUPAC1-hydroxy-2-(2,4,6-trimethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
SMILESCc1cc(C)c(C2=C(O)C3(CCC4(CC3)OCCO4)NC2=O)c(C)c1
InChIInChI=1S/C20H25NO4/c1-12-10-13(2)15(14(3)11-12)16-17(22)19(21-18(16)23)4-6-20(7-5-19)24-8-9-25-20/h10-11,22H,4-9H2,1-3H3,(H,21,23)
InChIKeyBBZRUORJRGRIJR-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.07
Rot. Bonds1

About 1-hydroxy-2-(2,4,6-trimethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one

1-hydroxy-2-(2,4,6-trimethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one (PubChem CID 54741184) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-hydroxy-2-(2,4,6-trimethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one.

Molecular Properties

Compound Name1-hydroxy-2-(2,4,6-trimethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
PubChem CID54741184
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name1-hydroxy-2-(2,4,6-trimethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
SMILESCc1cc(C)c(C2=C(O)C3(CCC4(CC3)OCCO4)NC2=O)c(C)c1
InChIInChI=1S/C20H25NO4/c1-12-10-13(2)15(14(3)11-12)16-17(22)19(21-18(16)23)4-6-20(7-5-19)24-8-9-25-20/h10-11,22H,4-9H2,1-3H3,(H,21,23)
InChIKeyBBZRUORJRGRIJR-UHFFFAOYSA-N
XLogP3.07
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-(2,4,6-trimethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
The IUPAC name of 1-hydroxy-2-(2,4,6-trimethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one (CID 54741184) is 1-hydroxy-2-(2,4,6-trimethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one.
What is the SMILES notation for 1-hydroxy-2-(2,4,6-trimethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
The canonical SMILES for 1-hydroxy-2-(2,4,6-trimethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one is Cc1cc(C)c(C2=C(O)C3(CCC4(CC3)OCCO4)NC2=O)c(C)c1.
What is the InChIKey of 1-hydroxy-2-(2,4,6-trimethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
The InChIKey is BBZRUORJRGRIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-12-10-13(2)15(14(3)11-12)16-17(22)19(21-18(16)23)4-6-20(7-5-19)24-8-9-25-20/h10-11,22H,4-9H2,1-3H3,(H,21,23).
What are the key properties of 1-hydroxy-2-(2,4,6-trimethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
1-hydroxy-2-(2,4,6-trimethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one has a molecular weight of 343.42 g/mol, XLogP of 3.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-(2,4,6-trimethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one is sourced from PubChem (CID 54741184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).