[1,1,1,3,3-pentafluoro-2-hydroxy-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] acetate

C12H13F5O4 — CID 21018010

IUPAC[1,1,1,3,3-pentafluoro-2-hydroxy-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] acetate
SMILESCC(=O)OC(O)(C(F)(F)F)C(F)(F)C1(O)CC2C=CC1C2
InChIInChI=1S/C12H13F5O4/c1-6(18)21-11(20,12(15,16)17)10(13,14)9(19)5-7-2-3-8(9)4-7/h2-3,7-8,19-20H,4-5H2,1H3
InChIKeyOFEKNBKZXSJGCE-UHFFFAOYSA-N
MW316.22 g/mol
LogP1.76
Rot. Bonds3

About [1,1,1,3,3-pentafluoro-2-hydroxy-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] acetate

[1,1,1,3,3-pentafluoro-2-hydroxy-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] acetate (PubChem CID 21018010) has the molecular formula C12H13F5O4 and a molecular weight of 316.22 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-2-hydroxy-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] acetate.

Molecular Properties

Compound Name[1,1,1,3,3-pentafluoro-2-hydroxy-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] acetate
PubChem CID21018010
Molecular FormulaC12H13F5O4
Molecular Weight316.22 g/mol
Exact Mass316.07
IUPAC Name[1,1,1,3,3-pentafluoro-2-hydroxy-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] acetate
SMILESCC(=O)OC(O)(C(F)(F)F)C(F)(F)C1(O)CC2C=CC1C2
InChIInChI=1S/C12H13F5O4/c1-6(18)21-11(20,12(15,16)17)10(13,14)9(19)5-7-2-3-8(9)4-7/h2-3,7-8,19-20H,4-5H2,1H3
InChIKeyOFEKNBKZXSJGCE-UHFFFAOYSA-N
XLogP1.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3-pentafluoro-2-hydroxy-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] acetate?
The IUPAC name of [1,1,1,3,3-pentafluoro-2-hydroxy-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] acetate (CID 21018010) is [1,1,1,3,3-pentafluoro-2-hydroxy-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] acetate.
What is the SMILES notation for [1,1,1,3,3-pentafluoro-2-hydroxy-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] acetate?
The canonical SMILES for [1,1,1,3,3-pentafluoro-2-hydroxy-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] acetate is CC(=O)OC(O)(C(F)(F)F)C(F)(F)C1(O)CC2C=CC1C2.
What is the InChIKey of [1,1,1,3,3-pentafluoro-2-hydroxy-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] acetate?
The InChIKey is OFEKNBKZXSJGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5O4/c1-6(18)21-11(20,12(15,16)17)10(13,14)9(19)5-7-2-3-8(9)4-7/h2-3,7-8,19-20H,4-5H2,1H3.
What are the key properties of [1,1,1,3,3-pentafluoro-2-hydroxy-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] acetate?
[1,1,1,3,3-pentafluoro-2-hydroxy-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] acetate has a molecular weight of 316.22 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3-pentafluoro-2-hydroxy-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] acetate is sourced from PubChem (CID 21018010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).