[7-(1,1-dichloroprop-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

C20H28Cl2O4 — CID 87675167

IUPAC[7-(1,1-dichloroprop-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(Cl)Cl)CCC(C)C23OC(C)(C)OC13
InChIInChI=1S/C20H28Cl2O4/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
InChIKeyMMCJIRAANSGCAO-UHFFFAOYSA-N
MW403.35 g/mol
LogP5.14
Rot. Bonds2

About [7-(1,1-dichloroprop-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-dichloroprop-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 87675167) has the molecular formula C20H28Cl2O4 and a molecular weight of 403.35 g/mol. Its IUPAC name is [7-(1,1-dichloroprop-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-dichloroprop-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 CID87675167
Molecular FormulaC20H28Cl2O4
Molecular Weight403.35 g/mol
Exact Mass402.14
IUPAC Name[7-(1,1-dichloroprop-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(Cl)Cl)CCC(C)C23OC(C)(C)OC13
InChIInChI=1S/C20H28Cl2O4/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
InChIKeyMMCJIRAANSGCAO-UHFFFAOYSA-N
XLogP5.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [7-(1,1-dichloroprop-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 [7-(1,1-dichloroprop-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-dichloroprop-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 87675167) is [7-(1,1-dichloroprop-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-dichloroprop-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-dichloroprop-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(Cl)Cl)CCC(C)C23OC(C)(C)OC13.
What is the InChIKey of [7-(1,1-dichloroprop-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 MMCJIRAANSGCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2O4/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-dichloroprop-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-dichloroprop-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 403.35 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,1-dichloroprop-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 87675167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).