2-[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]-8,11-dioxadispiro[3.2.47.24]tridecan-2-ol

C25H31NO4 — CID 167172494

IUPAC2-[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]-8,11-dioxadispiro[3.2.47.24]tridecan-2-ol
SMILESCc1cccc(C)c1-c1noc(C2CC2)c1C1(O)CC2(CCC3(CC2)OCCO3)C1
InChIInChI=1S/C25H31NO4/c1-16-4-3-5-17(2)19(16)21-20(22(30-26-21)18-6-7-18)24(27)14-23(15-24)8-10-25(11-9-23)28-12-13-29-25/h3-5,18,27H,6-15H2,1-2H3
InChIKeyQREJKPAETJJLGP-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.12
Rot. Bonds3

About 2-[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]-8,11-dioxadispiro[3.2.47.24]tridecan-2-ol

2-[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]-8,11-dioxadispiro[3.2.47.24]tridecan-2-ol (PubChem CID 167172494) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]-8,11-dioxadispiro[3.2.47.24]tridecan-2-ol.

Molecular Properties

Compound Name2-[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]-8,11-dioxadispiro[3.2.47.24]tridecan-2-ol
PubChem CID167172494
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name2-[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]-8,11-dioxadispiro[3.2.47.24]tridecan-2-ol
SMILESCc1cccc(C)c1-c1noc(C2CC2)c1C1(O)CC2(CCC3(CC2)OCCO3)C1
InChIInChI=1S/C25H31NO4/c1-16-4-3-5-17(2)19(16)21-20(22(30-26-21)18-6-7-18)24(27)14-23(15-24)8-10-25(11-9-23)28-12-13-29-25/h3-5,18,27H,6-15H2,1-2H3
InChIKeyQREJKPAETJJLGP-UHFFFAOYSA-N
XLogP5.12
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]-8,11-dioxadispiro[3.2.47.24]tridecan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]-8,11-dioxadispiro[3.2.47.24]tridecan-2-ol?
The IUPAC name of 2-[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]-8,11-dioxadispiro[3.2.47.24]tridecan-2-ol (CID 167172494) is 2-[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]-8,11-dioxadispiro[3.2.47.24]tridecan-2-ol.
What is the SMILES notation for 2-[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]-8,11-dioxadispiro[3.2.47.24]tridecan-2-ol?
The canonical SMILES for 2-[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]-8,11-dioxadispiro[3.2.47.24]tridecan-2-ol is Cc1cccc(C)c1-c1noc(C2CC2)c1C1(O)CC2(CCC3(CC2)OCCO3)C1.
What is the InChIKey of 2-[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]-8,11-dioxadispiro[3.2.47.24]tridecan-2-ol?
The InChIKey is QREJKPAETJJLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-16-4-3-5-17(2)19(16)21-20(22(30-26-21)18-6-7-18)24(27)14-23(15-24)8-10-25(11-9-23)28-12-13-29-25/h3-5,18,27H,6-15H2,1-2H3.
What are the key properties of 2-[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]-8,11-dioxadispiro[3.2.47.24]tridecan-2-ol?
2-[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]-8,11-dioxadispiro[3.2.47.24]tridecan-2-ol has a molecular weight of 409.53 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]-8,11-dioxadispiro[3.2.47.24]tridecan-2-ol is sourced from PubChem (CID 167172494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).