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

C21H27NO6 — CID 101256779

IUPAC2-(2,6-dimethylphenyl)-1-hydroxy-4-(methoxymethoxy)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
SMILESCOCON1C(=O)C(c2c(C)cccc2C)=C(O)C12CCC1(CC2)OCCO1
InChIInChI=1S/C21H27NO6/c1-14-5-4-6-15(2)16(14)17-18(23)20(22(19(17)24)28-13-25-3)7-9-21(10-8-20)26-11-12-27-21/h4-6,23H,7-13H2,1-3H3
InChIKeyDDVAUJSNFNWTLX-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.01
Rot. Bonds4

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

2-(2,6-dimethylphenyl)-1-hydroxy-4-(methoxymethoxy)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one (PubChem CID 101256779) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-1-hydroxy-4-(methoxymethoxy)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-1-hydroxy-4-(methoxymethoxy)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
PubChem CID101256779
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name2-(2,6-dimethylphenyl)-1-hydroxy-4-(methoxymethoxy)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
SMILESCOCON1C(=O)C(c2c(C)cccc2C)=C(O)C12CCC1(CC2)OCCO1
InChIInChI=1S/C21H27NO6/c1-14-5-4-6-15(2)16(14)17-18(23)20(22(19(17)24)28-13-25-3)7-9-21(10-8-20)26-11-12-27-21/h4-6,23H,7-13H2,1-3H3
InChIKeyDDVAUJSNFNWTLX-UHFFFAOYSA-N
XLogP3.01
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-1-hydroxy-4-(methoxymethoxy)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
The IUPAC name of 2-(2,6-dimethylphenyl)-1-hydroxy-4-(methoxymethoxy)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one (CID 101256779) is 2-(2,6-dimethylphenyl)-1-hydroxy-4-(methoxymethoxy)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-1-hydroxy-4-(methoxymethoxy)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
The canonical SMILES for 2-(2,6-dimethylphenyl)-1-hydroxy-4-(methoxymethoxy)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one is COCON1C(=O)C(c2c(C)cccc2C)=C(O)C12CCC1(CC2)OCCO1.
What is the InChIKey of 2-(2,6-dimethylphenyl)-1-hydroxy-4-(methoxymethoxy)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
The InChIKey is DDVAUJSNFNWTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6/c1-14-5-4-6-15(2)16(14)17-18(23)20(22(19(17)24)28-13-25-3)7-9-21(10-8-20)26-11-12-27-21/h4-6,23H,7-13H2,1-3H3.
What are the key properties of 2-(2,6-dimethylphenyl)-1-hydroxy-4-(methoxymethoxy)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
2-(2,6-dimethylphenyl)-1-hydroxy-4-(methoxymethoxy)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one has a molecular weight of 389.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-1-hydroxy-4-(methoxymethoxy)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one is sourced from PubChem (CID 101256779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).