(1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonan-7-ol

C10H10F6O2 — CID 58662953

IUPAC(1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonan-7-ol
SMILESOC1C[C@@H]2C[C@@H]1C1C2OC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F6O2/c11-9(12,13)8(10(14,15)16)6-4-1-3(2-5(4)17)7(6)18-8/h3-7,17H,1-2H2/t3-,4-,5?,6?,7?/m0/s1
InChIKeyZYGCMZZLMRUFDO-PWSZLAETSA-N
MW276.18 g/mol
LogP2.27
Rot. Bonds

About (1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonan-7-ol

(1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonan-7-ol (PubChem CID 58662953) has the molecular formula C10H10F6O2 and a molecular weight of 276.18 g/mol. Its IUPAC name is (1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonan-7-ol.

Molecular Properties

Compound Name(1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonan-7-ol
PubChem CID58662953
Molecular FormulaC10H10F6O2
Molecular Weight276.18 g/mol
Exact Mass276.06
IUPAC Name(1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonan-7-ol
SMILESOC1C[C@@H]2C[C@@H]1C1C2OC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F6O2/c11-9(12,13)8(10(14,15)16)6-4-1-3(2-5(4)17)7(6)18-8/h3-7,17H,1-2H2/t3-,4-,5?,6?,7?/m0/s1
InChIKeyZYGCMZZLMRUFDO-PWSZLAETSA-N
XLogP2.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonan-7-ol?
The IUPAC name of (1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonan-7-ol (CID 58662953) is (1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonan-7-ol.
What is the SMILES notation for (1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonan-7-ol?
The canonical SMILES for (1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonan-7-ol is OC1C[C@@H]2C[C@@H]1C1C2OC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonan-7-ol?
The InChIKey is ZYGCMZZLMRUFDO-PWSZLAETSA-N. The full InChI is InChI=1S/C10H10F6O2/c11-9(12,13)8(10(14,15)16)6-4-1-3(2-5(4)17)7(6)18-8/h3-7,17H,1-2H2/t3-,4-,5?,6?,7?/m0/s1.
What are the key properties of (1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonan-7-ol?
(1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonan-7-ol has a molecular weight of 276.18 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonan-7-ol is sourced from PubChem (CID 58662953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).