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

C20H30F6O6 — CID 88580470

IUPAC6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol
SMILESCCCC(C(C)C)C(O)OC1C2CC3C1OC(O)C3(C(O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C20H30F6O6/c1-4-5-10(8(2)3)14(27)30-12-9-6-11-13(12)31-16(28)18(11,7-9)17(29)32-15(19(21,22)23)20(24,25)26/h8-17,27-29H,4-7H2,1-3H3
InChIKeyYUWZTLQGWLHGRD-UHFFFAOYSA-N
MW480.44 g/mol
LogP3.33
Rot. Bonds9

About 6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-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-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol (PubChem CID 88580470) has the molecular formula C20H30F6O6 and a molecular weight of 480.44 g/mol. Its IUPAC name is 6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-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-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol
PubChem CID88580470
Molecular FormulaC20H30F6O6
Molecular Weight480.44 g/mol
Exact Mass480.19
IUPAC Name6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-2-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol
SMILESCCCC(C(C)C)C(O)OC1C2CC3C1OC(O)C3(C(O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C20H30F6O6/c1-4-5-10(8(2)3)14(27)30-12-9-6-11-13(12)31-16(28)18(11,7-9)17(29)32-15(19(21,22)23)20(24,25)26/h8-17,27-29H,4-7H2,1-3H3
InChIKeyYUWZTLQGWLHGRD-UHFFFAOYSA-N
XLogP3.33
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 53.33
H-Bond Donors ≤ 53
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 6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-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-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol (CID 88580470) is 6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-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-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-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol is CCCC(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-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol?
The InChIKey is YUWZTLQGWLHGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F6O6/c1-4-5-10(8(2)3)14(27)30-12-9-6-11-13(12)31-16(28)18(11,7-9)17(29)32-15(19(21,22)23)20(24,25)26/h8-17,27-29H,4-7H2,1-3H3.
What are the key properties of 6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-2-(1-hydroxy-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-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol has a molecular weight of 480.44 g/mol, XLogP of 3.33, 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-propan-2-ylpentoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol is sourced from PubChem (CID 88580470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).