2,2-difluoro-2-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexane]-1'-ylacetate

C14H19F2O4- — CID 156684874

IUPAC2,2-difluoro-2-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexane]-1'-ylacetate
SMILESO=C([O-])C(F)(F)C1CCCC2(C1)OC1CCCCC1O2
InChIInChI=1S/C14H20F2O4/c15-14(16,12(17)18)9-4-3-7-13(8-9)19-10-5-1-2-6-11(10)20-13/h9-11H,1-8H2,(H,17,18)/p-1
InChIKeyBWBWLEIHSDKSII-UHFFFAOYSA-M
MW289.30 g/mol
LogP1.62
Rot. Bonds2

About 2,2-difluoro-2-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexane]-1'-ylacetate

2,2-difluoro-2-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexane]-1'-ylacetate (PubChem CID 156684874) has the molecular formula C14H19F2O4- and a molecular weight of 289.30 g/mol. Its IUPAC name is 2,2-difluoro-2-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexane]-1'-ylacetate.

Molecular Properties

Compound Name2,2-difluoro-2-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexane]-1'-ylacetate
PubChem CID156684874
Molecular FormulaC14H19F2O4-
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name2,2-difluoro-2-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexane]-1'-ylacetate
SMILESO=C([O-])C(F)(F)C1CCCC2(C1)OC1CCCCC1O2
InChIInChI=1S/C14H20F2O4/c15-14(16,12(17)18)9-4-3-7-13(8-9)19-10-5-1-2-6-11(10)20-13/h9-11H,1-8H2,(H,17,18)/p-1
InChIKeyBWBWLEIHSDKSII-UHFFFAOYSA-M
XLogP1.62
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-difluoro-2-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexane]-1'-ylacetate 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

1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-7-oxospiro[4,5,5a,6,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-g][1]benzofuran-2,4'-cyclohexane]-1'-carboxylate
CID 126494402
2,2-Difluoro-2-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexane]-1'-ylacetic acid
CID 156384190
(3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one
CID 102179770
Ethyl 3-(2,2-difluoropropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 158525319
Ethyl 2-[6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]acetate
CID 67806513
methyl 2-[(2R,3R,7R)-2,3-dimethyl-1,4-dioxaspiro[4.5]decan-7-yl]acetate
CID 137374720
methyl 2-[(2R,3R,7S)-2,3-dimethyl-1,4-dioxaspiro[4.5]decan-7-yl]acetate
CID 10562137
(3S,3aS,7aR)-7,7-diethoxy-3-methyl-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one
CID 102179768
(3R,3aS,7aR)-7,7-diethoxy-3-methyl-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one
CID 102179773

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexane]-1'-ylacetate?
The IUPAC name of 2,2-difluoro-2-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexane]-1'-ylacetate (CID 156684874) is 2,2-difluoro-2-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexane]-1'-ylacetate.
What is the SMILES notation for 2,2-difluoro-2-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexane]-1'-ylacetate?
The canonical SMILES for 2,2-difluoro-2-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexane]-1'-ylacetate is O=C([O-])C(F)(F)C1CCCC2(C1)OC1CCCCC1O2.
What is the InChIKey of 2,2-difluoro-2-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexane]-1'-ylacetate?
The InChIKey is BWBWLEIHSDKSII-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20F2O4/c15-14(16,12(17)18)9-4-3-7-13(8-9)19-10-5-1-2-6-11(10)20-13/h9-11H,1-8H2,(H,17,18)/p-1.
What are the key properties of 2,2-difluoro-2-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexane]-1'-ylacetate?
2,2-difluoro-2-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexane]-1'-ylacetate has a molecular weight of 289.30 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexane]-1'-ylacetate is sourced from PubChem (CID 156684874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).