(2S)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3-difluoro-2H-pyran-6-one

C11H14F2O4 — CID 90828668

IUPAC(2S)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3-difluoro-2H-pyran-6-one
SMILESCC1(C)OC[C@H](C[C@@H]2OC(=O)C=CC2(F)F)O1
InChIInChI=1S/C11H14F2O4/c1-10(2)15-6-7(17-10)5-8-11(12,13)4-3-9(14)16-8/h3-4,7-8H,5-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyHJHKKZMMBBFVRL-YUMQZZPRSA-N
MW248.22 g/mol
LogP1.64
Rot. Bonds2

About (2S)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3-difluoro-2H-pyran-6-one

(2S)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3-difluoro-2H-pyran-6-one (PubChem CID 90828668) has the molecular formula C11H14F2O4 and a molecular weight of 248.22 g/mol. Its IUPAC name is (2S)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3-difluoro-2H-pyran-6-one.

Molecular Properties

Compound Name(2S)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3-difluoro-2H-pyran-6-one
PubChem CID90828668
Molecular FormulaC11H14F2O4
Molecular Weight248.22 g/mol
Exact Mass248.09
IUPAC Name(2S)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3-difluoro-2H-pyran-6-one
SMILESCC1(C)OC[C@H](C[C@@H]2OC(=O)C=CC2(F)F)O1
InChIInChI=1S/C11H14F2O4/c1-10(2)15-6-7(17-10)5-8-11(12,13)4-3-9(14)16-8/h3-4,7-8H,5-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyHJHKKZMMBBFVRL-YUMQZZPRSA-N
XLogP1.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3-difluoro-2H-pyran-6-one with MolForge

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Related Compounds

2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2H-pyran-6-one
CID 134971172
ethyl (E)-3-[(2R,3S)-2-(fluoromethyl)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate
CID 101896387
ethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate
CID 10633792
(1R,3R,6E,9R,12E,14R)-3,9,16,16-tetramethyl-4,10,15,17-tetraoxabicyclo[12.3.0]heptadeca-6,12-diene-5,11-dione
CID 13858773
methyl (E)-3-[2-[(3S)-3-acetyloxybutyl]-1,3-dioxolan-2-yl]prop-2-enoate
CID 15297896
(2R)-2-[(4R,5R)-2,2-dimethyl-5-[(2R)-5-oxo-2H-furan-2-yl]-1,3-dioxolan-4-yl]-2H-furan-5-one
CID 101237642
ethyl (E)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-2-enoate
CID 101549962
(2R)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyran-6-one
CID 134845200
(2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyran-6-one
CID 134860623
Methyl (2e,5s)-5-[(2r)-1,4-dioxaspiro[4.5]dec-2yl]-5-(methoxymethoxy)pent-2-enoate
CID 139210725
methyl (Z)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate
CID 12061667
2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2H-pyran-6-one
CID 101362883

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3-difluoro-2H-pyran-6-one?
The IUPAC name of (2S)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3-difluoro-2H-pyran-6-one (CID 90828668) is (2S)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3-difluoro-2H-pyran-6-one.
What is the SMILES notation for (2S)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3-difluoro-2H-pyran-6-one?
The canonical SMILES for (2S)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3-difluoro-2H-pyran-6-one is CC1(C)OC[C@H](C[C@@H]2OC(=O)C=CC2(F)F)O1.
What is the InChIKey of (2S)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3-difluoro-2H-pyran-6-one?
The InChIKey is HJHKKZMMBBFVRL-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H14F2O4/c1-10(2)15-6-7(17-10)5-8-11(12,13)4-3-9(14)16-8/h3-4,7-8H,5-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3-difluoro-2H-pyran-6-one?
(2S)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3-difluoro-2H-pyran-6-one has a molecular weight of 248.22 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3-difluoro-2H-pyran-6-one is sourced from PubChem (CID 90828668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).