6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-2-methyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol

C21H32F6O6 — CID 88580497

IUPAC6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-2-methyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol
SMILESCCCC(C)(C(C)C)C(O)OC1C2CC3C1OC(O)C3(C(O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C21H32F6O6/c1-5-6-18(4,9(2)3)15(28)31-12-10-7-11-13(12)32-16(29)19(11,8-10)17(30)33-14(20(22,23)24)21(25,26)27/h9-17,28-30H,5-8H2,1-4H3
InChIKeyOWBJTCVXMWZJTJ-UHFFFAOYSA-N
MW494.47 g/mol
LogP3.72
Rot. Bonds9

About 6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-2-methyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol

6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-2-methyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol (PubChem CID 88580497) has the molecular formula C21H32F6O6 and a molecular weight of 494.47 g/mol. Its IUPAC name is 6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-2-methyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol.

Molecular Properties

Compound Name6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-2-methyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol
PubChem CID88580497
Molecular FormulaC21H32F6O6
Molecular Weight494.47 g/mol
Exact Mass494.21
IUPAC Name6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-2-methyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol
SMILESCCCC(C)(C(C)C)C(O)OC1C2CC3C1OC(O)C3(C(O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C21H32F6O6/c1-5-6-18(4,9(2)3)15(28)31-12-10-7-11-13(12)32-16(29)19(11,8-10)17(30)33-14(20(22,23)24)21(25,26)27/h9-17,28-30H,5-8H2,1-4H3
InChIKeyOWBJTCVXMWZJTJ-UHFFFAOYSA-N
XLogP3.72
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-2-methyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-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 6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-2-methyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol?
The IUPAC name of 6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-2-methyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol (CID 88580497) is 6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-2-methyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol.
What is the SMILES notation for 6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-2-methyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol?
The canonical SMILES for 6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-2-methyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol is CCCC(C)(C(C)C)C(O)OC1C2CC3C1OC(O)C3(C(O)OC(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of 6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-2-methyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol?
The InChIKey is OWBJTCVXMWZJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F6O6/c1-5-6-18(4,9(2)3)15(28)31-12-10-7-11-13(12)32-16(29)19(11,8-10)17(30)33-14(20(22,23)24)21(25,26)27/h9-17,28-30H,5-8H2,1-4H3.
What are the key properties of 6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-2-methyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol?
6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-2-methyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol has a molecular weight of 494.47 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-2-methyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol is sourced from PubChem (CID 88580497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).