9-(1-hydroperoxy-2,2-dimethylbutyl)-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

C15H18F6O7 — CID 129087827

IUPAC9-(1-hydroperoxy-2,2-dimethylbutyl)-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESCCC(C)(C)C(OO)C1C(=O)OC2C3OC(C(F)(F)F)(C(F)(F)F)OC3OC21
InChIInChI=1S/C15H18F6O7/c1-4-12(2,3)9(28-23)5-6-7(24-10(5)22)8-11(25-6)27-13(26-8,14(16,17)18)15(19,20)21/h5-9,11,23H,4H2,1-3H3
InChIKeySBTWCKDRCZSWBH-UHFFFAOYSA-N
MW424.29 g/mol
LogP2.78
Rot. Bonds4

About 9-(1-hydroperoxy-2,2-dimethylbutyl)-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

9-(1-hydroperoxy-2,2-dimethylbutyl)-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (PubChem CID 129087827) has the molecular formula C15H18F6O7 and a molecular weight of 424.29 g/mol. Its IUPAC name is 9-(1-hydroperoxy-2,2-dimethylbutyl)-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.

Molecular Properties

Compound Name9-(1-hydroperoxy-2,2-dimethylbutyl)-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
PubChem CID129087827
Molecular FormulaC15H18F6O7
Molecular Weight424.29 g/mol
Exact Mass424.10
IUPAC Name9-(1-hydroperoxy-2,2-dimethylbutyl)-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESCCC(C)(C)C(OO)C1C(=O)OC2C3OC(C(F)(F)F)(C(F)(F)F)OC3OC21
InChIInChI=1S/C15H18F6O7/c1-4-12(2,3)9(28-23)5-6-7(24-10(5)22)8-11(25-6)27-13(26-8,14(16,17)18)15(19,20)21/h5-9,11,23H,4H2,1-3H3
InChIKeySBTWCKDRCZSWBH-UHFFFAOYSA-N
XLogP2.78
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 9-(1-hydroperoxy-2,2-dimethylbutyl)-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one 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 9-(1-hydroperoxy-2,2-dimethylbutyl)-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The IUPAC name of 9-(1-hydroperoxy-2,2-dimethylbutyl)-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (CID 129087827) is 9-(1-hydroperoxy-2,2-dimethylbutyl)-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.
What is the SMILES notation for 9-(1-hydroperoxy-2,2-dimethylbutyl)-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The canonical SMILES for 9-(1-hydroperoxy-2,2-dimethylbutyl)-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is CCC(C)(C)C(OO)C1C(=O)OC2C3OC(C(F)(F)F)(C(F)(F)F)OC3OC21.
What is the InChIKey of 9-(1-hydroperoxy-2,2-dimethylbutyl)-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The InChIKey is SBTWCKDRCZSWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6O7/c1-4-12(2,3)9(28-23)5-6-7(24-10(5)22)8-11(25-6)27-13(26-8,14(16,17)18)15(19,20)21/h5-9,11,23H,4H2,1-3H3.
What are the key properties of 9-(1-hydroperoxy-2,2-dimethylbutyl)-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
9-(1-hydroperoxy-2,2-dimethylbutyl)-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one has a molecular weight of 424.29 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-hydroperoxy-2,2-dimethylbutyl)-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is sourced from PubChem (CID 129087827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).