1,1,1,3,3-pentafluoro-3-(4-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2,2-diol

C15H19F5O3 — CID 58589818

IUPAC1,1,1,3,3-pentafluoro-3-(4-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2,2-diol
SMILESOC1(C(F)(F)C(O)(O)C(F)(F)F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C15H19F5O3/c16-13(17,14(22,23)15(18,19)20)12(21)5-8-4-9(12)11-7-2-1-6(3-7)10(8)11/h6-11,21-23H,1-5H2
InChIKeyUKSIKQSRLAEFLR-UHFFFAOYSA-N
MW342.30 g/mol
LogP2.30
Rot. Bonds2

About 1,1,1,3,3-pentafluoro-3-(4-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2,2-diol

1,1,1,3,3-pentafluoro-3-(4-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2,2-diol (PubChem CID 58589818) has the molecular formula C15H19F5O3 and a molecular weight of 342.30 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoro-3-(4-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2,2-diol.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoro-3-(4-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2,2-diol
PubChem CID58589818
Molecular FormulaC15H19F5O3
Molecular Weight342.30 g/mol
Exact Mass342.13
IUPAC Name1,1,1,3,3-pentafluoro-3-(4-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2,2-diol
SMILESOC1(C(F)(F)C(O)(O)C(F)(F)F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C15H19F5O3/c16-13(17,14(22,23)15(18,19)20)12(21)5-8-4-9(12)11-7-2-1-6(3-7)10(8)11/h6-11,21-23H,1-5H2
InChIKeyUKSIKQSRLAEFLR-UHFFFAOYSA-N
XLogP2.30
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoro-3-(4-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2,2-diol?
The IUPAC name of 1,1,1,3,3-pentafluoro-3-(4-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2,2-diol (CID 58589818) is 1,1,1,3,3-pentafluoro-3-(4-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2,2-diol.
What is the SMILES notation for 1,1,1,3,3-pentafluoro-3-(4-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2,2-diol?
The canonical SMILES for 1,1,1,3,3-pentafluoro-3-(4-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2,2-diol is OC1(C(F)(F)C(O)(O)C(F)(F)F)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 1,1,1,3,3-pentafluoro-3-(4-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2,2-diol?
The InChIKey is UKSIKQSRLAEFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F5O3/c16-13(17,14(22,23)15(18,19)20)12(21)5-8-4-9(12)11-7-2-1-6(3-7)10(8)11/h6-11,21-23H,1-5H2.
What are the key properties of 1,1,1,3,3-pentafluoro-3-(4-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2,2-diol?
1,1,1,3,3-pentafluoro-3-(4-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2,2-diol has a molecular weight of 342.30 g/mol, XLogP of 2.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluoro-3-(4-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2,2-diol is sourced from PubChem (CID 58589818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).