[(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

C20H28F2O4 — CID 69053619

IUPAC[(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
SMILESCC(=O)O[C@@H]1C(C)=CC2[C@H](C(C)=C(F)F)CC[C@H](C)[C@]23OC(C)(C)O[C@@H]13
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/t11-,14-,15?,16+,17-,20-/m0/s1
InChIKeyRUDMJMCDWBJYHM-VJXWCDGESA-N
MW370.44 g/mol
LogP4.60
Rot. Bonds2

About [(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

[(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 (PubChem CID 69053619) has the molecular formula C20H28F2O4 and a molecular weight of 370.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID69053619
Molecular FormulaC20H28F2O4
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1C(C)=CC2[C@H](C(C)=C(F)F)CC[C@H](C)[C@]23OC(C)(C)O[C@@H]13
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/t11-,14-,15?,16+,17-,20-/m0/s1
InChIKeyRUDMJMCDWBJYHM-VJXWCDGESA-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 [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1C(C)=CC2[C@H](C(C)=C(F)F)CC[C@H](C)[C@]23OC(C)(C)O[C@@H]13.
What is the InChIKey of [(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?
The InChIKey is RUDMJMCDWBJYHM-VJXWCDGESA-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/t11-,14-,15?,16+,17-,20-/m0/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 69053619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).