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

C10H12F2O4 — CID 134971172

IUPAC2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2H-pyran-6-one
SMILESCC1(C)OC[C@@H](C2OC(=O)C=CC2(F)F)O1
InChIInChI=1S/C10H12F2O4/c1-9(2)14-5-6(16-9)8-10(11,12)4-3-7(13)15-8/h3-4,6,8H,5H2,1-2H3/t6-,8?/m0/s1
InChIKeyMCQAEUMIWHLLDY-UUEFVBAFSA-N
MW234.20 g/mol
LogP1.25
Rot. Bonds1

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

2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2H-pyran-6-one (PubChem CID 134971172) has the molecular formula C10H12F2O4 and a molecular weight of 234.20 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2H-pyran-6-one.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2H-pyran-6-one
PubChem CID134971172
Molecular FormulaC10H12F2O4
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2H-pyran-6-one
SMILESCC1(C)OC[C@@H](C2OC(=O)C=CC2(F)F)O1
InChIInChI=1S/C10H12F2O4/c1-9(2)14-5-6(16-9)8-10(11,12)4-3-7(13)15-8/h3-4,6,8H,5H2,1-2H3/t6-,8?/m0/s1
InChIKeyMCQAEUMIWHLLDY-UUEFVBAFSA-N
XLogP1.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-6-{[(S)-2,2-Dimethyl-1,3-dioxolan-4-yl]methyl}-5,5-difluoro-5,6-dihydro-2H-pyran-2-one
CID 90828668
[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl] prop-2-enoate
CID 134855167
ethyl (E)-3-[(2R,3S)-2-(fluoromethyl)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate
CID 101896387
ethyl (Z)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate
CID 15403700
ethyl (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoroprop-2-enoate
CID 20805533
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate
CID 54341988
ethyl (Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoroprop-2-enoate
CID 60010834
methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate
CID 67907900
Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoroprop-2-enoate
CID 70917600
ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 12066275
ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 121016048
(1S,2E,6S,10E,12R)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadeca-2,10-dien-4-one
CID 134836687

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2H-pyran-6-one?
The IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2H-pyran-6-one (CID 134971172) is 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2H-pyran-6-one.
What is the SMILES notation for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2H-pyran-6-one?
The canonical SMILES for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2H-pyran-6-one is CC1(C)OC[C@@H](C2OC(=O)C=CC2(F)F)O1.
What is the InChIKey of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2H-pyran-6-one?
The InChIKey is MCQAEUMIWHLLDY-UUEFVBAFSA-N. The full InChI is InChI=1S/C10H12F2O4/c1-9(2)14-5-6(16-9)8-10(11,12)4-3-7(13)15-8/h3-4,6,8H,5H2,1-2H3/t6-,8?/m0/s1.
What are the key properties of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2H-pyran-6-one?
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2H-pyran-6-one has a molecular weight of 234.20 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2H-pyran-6-one is sourced from PubChem (CID 134971172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).