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

C22H34F6O6 — CID 123327769

IUPAC6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-4,4-dimethyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol
SMILESCC(C)C(CC(C)(C)C)C(O)OC1C2CC3C1OC(O)C3(C(O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C22H34F6O6/c1-9(2)11(8-19(3,4)5)15(29)32-13-10-6-12-14(13)33-17(30)20(12,7-10)18(31)34-16(21(23,24)25)22(26,27)28/h9-18,29-31H,6-8H2,1-5H3
InChIKeyFWDAOLFVHCEOTJ-UHFFFAOYSA-N
MW508.50 g/mol
LogP3.97
Rot. Bonds8

About 6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-4,4-dimethyl-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-4,4-dimethyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol (PubChem CID 123327769) has the molecular formula C22H34F6O6 and a molecular weight of 508.50 g/mol. Its IUPAC name is 6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-4,4-dimethyl-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-4,4-dimethyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol
PubChem CID123327769
Molecular FormulaC22H34F6O6
Molecular Weight508.50 g/mol
Exact Mass508.23
IUPAC Name6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-4,4-dimethyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol
SMILESCC(C)C(CC(C)(C)C)C(O)OC1C2CC3C1OC(O)C3(C(O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C22H34F6O6/c1-9(2)11(8-19(3,4)5)15(29)32-13-10-6-12-14(13)33-17(30)20(12,7-10)18(31)34-16(21(23,24)25)22(26,27)28/h9-18,29-31H,6-8H2,1-5H3
InChIKeyFWDAOLFVHCEOTJ-UHFFFAOYSA-N
XLogP3.97
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 53.97
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-4,4-dimethyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-4,4-dimethyl-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-4,4-dimethyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol (CID 123327769) is 6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-4,4-dimethyl-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-4,4-dimethyl-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-4,4-dimethyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol is CC(C)C(CC(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-4,4-dimethyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol?
The InChIKey is FWDAOLFVHCEOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F6O6/c1-9(2)11(8-19(3,4)5)15(29)32-13-10-6-12-14(13)33-17(30)20(12,7-10)18(31)34-16(21(23,24)25)22(26,27)28/h9-18,29-31H,6-8H2,1-5H3.
What are the key properties of 6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-4,4-dimethyl-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-4,4-dimethyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol has a molecular weight of 508.50 g/mol, XLogP of 3.97, 8 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-4,4-dimethyl-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol is sourced from PubChem (CID 123327769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).