[7-(1,1-difluoroprop-1-en-2-yl)-2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate

C20H28F2O4 — CID 69053620

IUPAC[7-(1,1-difluoroprop-1-en-2-yl)-2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate
SMILESCC(=O)OC1C(C)=CC2C(C(C)=C(F)F)CCC(C)C23OC(C)(C)OC13
InChIInChI=1S/C20H28F2O4/c1-10-9-15-14(12(3)18(21)22)8-7-11(2)20(15)17(16(10)24-13(4)23)25-19(5,6)26-20/h9,11,14-17H,7-8H2,1-6H3
InChIKeyRUDMJMCDWBJYHM-UHFFFAOYSA-N
MW370.44 g/mol
LogP4.60
Rot. Bonds2

About [7-(1,1-difluoroprop-1-en-2-yl)-2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate

[7-(1,1-difluoroprop-1-en-2-yl)-2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate (PubChem CID 69053620) has the molecular formula C20H28F2O4 and a molecular weight of 370.44 g/mol. Its IUPAC name is [7-(1,1-difluoroprop-1-en-2-yl)-2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate.

Molecular Properties

Compound Name[7-(1,1-difluoroprop-1-en-2-yl)-2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate
PubChem CID69053620
Molecular FormulaC20H28F2O4
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Name[7-(1,1-difluoroprop-1-en-2-yl)-2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate
SMILESCC(=O)OC1C(C)=CC2C(C(C)=C(F)F)CCC(C)C23OC(C)(C)OC13
InChIInChI=1S/C20H28F2O4/c1-10-9-15-14(12(3)18(21)22)8-7-11(2)20(15)17(16(10)24-13(4)23)25-19(5,6)26-20/h9,11,14-17H,7-8H2,1-6H3
InChIKeyRUDMJMCDWBJYHM-UHFFFAOYSA-N
XLogP4.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [7-(1,1-difluoroprop-1-en-2-yl)-2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(3aS,4R,7R,10S,10aS)-7-(1,1-difluoroprop-1-en-2-yl)-2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate
CID 69053619
(3aS,4R,6aS,7R,10S,10aS)-7-(2,2-difluoro-1-methylvinyl)-2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-naphtho[1,8a-d][1,3]dioxol-4-yl acetate
CID 69058077
(1S,2R,4aS,5R,8S,8aS)-5-(2,2-difluoro-1-methylvinyl)-1,8a-dihydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-2-naphthalenyl acetate
CID 69058271
[5-(1,1-difluoroprop-1-en-2-yl)-1,8a-dihydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 69058273
[(3aS,4R,6aS,7S,10R,10aS)-7-(1,1-difluoroprop-1-en-2-yl)-2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate
CID 140518014
dibromo(difluoro)methane;(2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl) acetate
CID 160715573
[(2R,4aS,5R,8R,8aR)-5-[(2S)-1,1-difluoropropan-2-yl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 173134204
[(2R,4aS,5R,8R,8aR)-5-(1,1-difluoropropan-2-yl)-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 173134205
[(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate
CID 173134237
[(2R,4aS,5R,8R,8aR)-5-(1,1-difluoroprop-1-en-2-yl)-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 173134910
[(4S,8'aS)-5',5',8'a-trimethyl-2-oxospiro[1,3-dioxolane-4,1'-4a,6,7,8-tetrahydro-4H-naphthalene]-2'-yl]methyl acetate
CID 11088564
(3aS,4R,6aR,7R,10S,10aS)-7-isopropenyl-2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-naphtho[1,8a-d][1,3]dioxol-4-yl acetate
CID 69053929

Frequently Asked Questions

What is the IUPAC name of [7-(1,1-difluoroprop-1-en-2-yl)-2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate?
The IUPAC name of [7-(1,1-difluoroprop-1-en-2-yl)-2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate (CID 69053620) is [7-(1,1-difluoroprop-1-en-2-yl)-2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate.
What is the SMILES notation for [7-(1,1-difluoroprop-1-en-2-yl)-2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate?
The canonical SMILES for [7-(1,1-difluoroprop-1-en-2-yl)-2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate is CC(=O)OC1C(C)=CC2C(C(C)=C(F)F)CCC(C)C23OC(C)(C)OC13.
What is the InChIKey of [7-(1,1-difluoroprop-1-en-2-yl)-2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate?
The InChIKey is RUDMJMCDWBJYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2O4/c1-10-9-15-14(12(3)18(21)22)8-7-11(2)20(15)17(16(10)24-13(4)23)25-19(5,6)26-20/h9,11,14-17H,7-8H2,1-6H3.
What are the key properties of [7-(1,1-difluoroprop-1-en-2-yl)-2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate?
[7-(1,1-difluoroprop-1-en-2-yl)-2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate has a molecular weight of 370.44 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,1-difluoroprop-1-en-2-yl)-2,2,5,10-tetramethyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate is sourced from PubChem (CID 69053620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).