(2S,4S,5R)-2,4-ditert-butyl-5-(2,2-dimethylpropyl)-3-fluorooxolane

C17H33FO — CID 168837696

IUPAC(2S,4S,5R)-2,4-ditert-butyl-5-(2,2-dimethylpropyl)-3-fluorooxolane
SMILESCC(C)(C)C[C@H]1O[C@@H](C(C)(C)C)C(F)[C@H]1C(C)(C)C
InChIInChI=1S/C17H33FO/c1-15(2,3)10-11-12(16(4,5)6)13(18)14(19-11)17(7,8)9/h11-14H,10H2,1-9H3/t11-,12+,13?,14-/m1/s1
InChIKeySDRLOUSLILAZJL-QNMSZWNNSA-N
MW272.45 g/mol
LogP5.24
Rot. Bonds1

About (2S,4S,5R)-2,4-ditert-butyl-5-(2,2-dimethylpropyl)-3-fluorooxolane

(2S,4S,5R)-2,4-ditert-butyl-5-(2,2-dimethylpropyl)-3-fluorooxolane (PubChem CID 168837696) has the molecular formula C17H33FO and a molecular weight of 272.45 g/mol. Its IUPAC name is (2S,4S,5R)-2,4-ditert-butyl-5-(2,2-dimethylpropyl)-3-fluorooxolane.

Molecular Properties

Compound Name(2S,4S,5R)-2,4-ditert-butyl-5-(2,2-dimethylpropyl)-3-fluorooxolane
PubChem CID168837696
Molecular FormulaC17H33FO
Molecular Weight272.45 g/mol
Exact Mass272.25
IUPAC Name(2S,4S,5R)-2,4-ditert-butyl-5-(2,2-dimethylpropyl)-3-fluorooxolane
SMILESCC(C)(C)C[C@H]1O[C@@H](C(C)(C)C)C(F)[C@H]1C(C)(C)C
InChIInChI=1S/C17H33FO/c1-15(2,3)10-11-12(16(4,5)6)13(18)14(19-11)17(7,8)9/h11-14H,10H2,1-9H3/t11-,12+,13?,14-/m1/s1
InChIKeySDRLOUSLILAZJL-QNMSZWNNSA-N
XLogP5.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.45
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2,4-ditert-butyl-5-(2,2-dimethylpropyl)-3-fluorooxolane?
The IUPAC name of (2S,4S,5R)-2,4-ditert-butyl-5-(2,2-dimethylpropyl)-3-fluorooxolane (CID 168837696) is (2S,4S,5R)-2,4-ditert-butyl-5-(2,2-dimethylpropyl)-3-fluorooxolane.
What is the SMILES notation for (2S,4S,5R)-2,4-ditert-butyl-5-(2,2-dimethylpropyl)-3-fluorooxolane?
The canonical SMILES for (2S,4S,5R)-2,4-ditert-butyl-5-(2,2-dimethylpropyl)-3-fluorooxolane is CC(C)(C)C[C@H]1O[C@@H](C(C)(C)C)C(F)[C@H]1C(C)(C)C.
What is the InChIKey of (2S,4S,5R)-2,4-ditert-butyl-5-(2,2-dimethylpropyl)-3-fluorooxolane?
The InChIKey is SDRLOUSLILAZJL-QNMSZWNNSA-N. The full InChI is InChI=1S/C17H33FO/c1-15(2,3)10-11-12(16(4,5)6)13(18)14(19-11)17(7,8)9/h11-14H,10H2,1-9H3/t11-,12+,13?,14-/m1/s1.
What are the key properties of (2S,4S,5R)-2,4-ditert-butyl-5-(2,2-dimethylpropyl)-3-fluorooxolane?
(2S,4S,5R)-2,4-ditert-butyl-5-(2,2-dimethylpropyl)-3-fluorooxolane has a molecular weight of 272.45 g/mol, XLogP of 5.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2,4-ditert-butyl-5-(2,2-dimethylpropyl)-3-fluorooxolane is sourced from PubChem (CID 168837696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).