(2R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-fluoroethyl)-3-methyloxan-4-one

C13H21FO4 — CID 126746298

IUPAC(2R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-fluoroethyl)-3-methyloxan-4-one
SMILESCC(F)[C@@H]1O[C@H]([C@@H]2COC(C)(C)O2)CC(=O)C1C
InChIInChI=1S/C13H21FO4/c1-7-9(15)5-10(17-12(7)8(2)14)11-6-16-13(3,4)18-11/h7-8,10-12H,5-6H2,1-4H3/t7?,8?,10-,11-,12+/m0/s1
InChIKeyVPTAXSPGBOWQCF-JVTYMHJOSA-N
MW260.30 g/mol
LogP1.86
Rot. Bonds2

About (2R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-fluoroethyl)-3-methyloxan-4-one

(2R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-fluoroethyl)-3-methyloxan-4-one (PubChem CID 126746298) has the molecular formula C13H21FO4 and a molecular weight of 260.30 g/mol. Its IUPAC name is (2R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-fluoroethyl)-3-methyloxan-4-one.

Molecular Properties

Compound Name(2R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-fluoroethyl)-3-methyloxan-4-one
PubChem CID126746298
Molecular FormulaC13H21FO4
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name(2R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-fluoroethyl)-3-methyloxan-4-one
SMILESCC(F)[C@@H]1O[C@H]([C@@H]2COC(C)(C)O2)CC(=O)C1C
InChIInChI=1S/C13H21FO4/c1-7-9(15)5-10(17-12(7)8(2)14)11-6-16-13(3,4)18-11/h7-8,10-12H,5-6H2,1-4H3/t7?,8?,10-,11-,12+/m0/s1
InChIKeyVPTAXSPGBOWQCF-JVTYMHJOSA-N
XLogP1.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-fluoroethyl)-3-methyloxan-4-one?
The IUPAC name of (2R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-fluoroethyl)-3-methyloxan-4-one (CID 126746298) is (2R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-fluoroethyl)-3-methyloxan-4-one.
What is the SMILES notation for (2R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-fluoroethyl)-3-methyloxan-4-one?
The canonical SMILES for (2R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-fluoroethyl)-3-methyloxan-4-one is CC(F)[C@@H]1O[C@H]([C@@H]2COC(C)(C)O2)CC(=O)C1C.
What is the InChIKey of (2R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-fluoroethyl)-3-methyloxan-4-one?
The InChIKey is VPTAXSPGBOWQCF-JVTYMHJOSA-N. The full InChI is InChI=1S/C13H21FO4/c1-7-9(15)5-10(17-12(7)8(2)14)11-6-16-13(3,4)18-11/h7-8,10-12H,5-6H2,1-4H3/t7?,8?,10-,11-,12+/m0/s1.
What are the key properties of (2R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-fluoroethyl)-3-methyloxan-4-one?
(2R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-fluoroethyl)-3-methyloxan-4-one has a molecular weight of 260.30 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-fluoroethyl)-3-methyloxan-4-one is sourced from PubChem (CID 126746298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).