(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R)-3-fluorobutan-2-yl]oxypentan-3-one

C14H25FO4 — CID 126746370

IUPAC(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R)-3-fluorobutan-2-yl]oxypentan-3-one
SMILESCCC(=O)C[C@@H](O[C@H](C)C(C)F)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C14H25FO4/c1-6-11(16)7-12(18-10(3)9(2)15)13-8-17-14(4,5)19-13/h9-10,12-13H,6-8H2,1-5H3/t9?,10-,12-,13+/m1/s1
InChIKeyKIKDXLIMHLLJRB-FOCIZLCUSA-N
MW276.35 g/mol
LogP2.64
Rot. Bonds7

About (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R)-3-fluorobutan-2-yl]oxypentan-3-one

(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R)-3-fluorobutan-2-yl]oxypentan-3-one (PubChem CID 126746370) has the molecular formula C14H25FO4 and a molecular weight of 276.35 g/mol. Its IUPAC name is (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R)-3-fluorobutan-2-yl]oxypentan-3-one.

Molecular Properties

Compound Name(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R)-3-fluorobutan-2-yl]oxypentan-3-one
PubChem CID126746370
Molecular FormulaC14H25FO4
Molecular Weight276.35 g/mol
Exact Mass276.17
IUPAC Name(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R)-3-fluorobutan-2-yl]oxypentan-3-one
SMILESCCC(=O)C[C@@H](O[C@H](C)C(C)F)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C14H25FO4/c1-6-11(16)7-12(18-10(3)9(2)15)13-8-17-14(4,5)19-13/h9-10,12-13H,6-8H2,1-5H3/t9?,10-,12-,13+/m1/s1
InChIKeyKIKDXLIMHLLJRB-FOCIZLCUSA-N
XLogP2.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R)-3-fluorobutan-2-yl]oxypentan-3-one?
The IUPAC name of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R)-3-fluorobutan-2-yl]oxypentan-3-one (CID 126746370) is (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R)-3-fluorobutan-2-yl]oxypentan-3-one.
What is the SMILES notation for (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R)-3-fluorobutan-2-yl]oxypentan-3-one?
The canonical SMILES for (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R)-3-fluorobutan-2-yl]oxypentan-3-one is CCC(=O)C[C@@H](O[C@H](C)C(C)F)[C@@H]1COC(C)(C)O1.
What is the InChIKey of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R)-3-fluorobutan-2-yl]oxypentan-3-one?
The InChIKey is KIKDXLIMHLLJRB-FOCIZLCUSA-N. The full InChI is InChI=1S/C14H25FO4/c1-6-11(16)7-12(18-10(3)9(2)15)13-8-17-14(4,5)19-13/h9-10,12-13H,6-8H2,1-5H3/t9?,10-,12-,13+/m1/s1.
What are the key properties of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R)-3-fluorobutan-2-yl]oxypentan-3-one?
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R)-3-fluorobutan-2-yl]oxypentan-3-one has a molecular weight of 276.35 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R)-3-fluorobutan-2-yl]oxypentan-3-one is sourced from PubChem (CID 126746370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).