1-[(1aR,3aS,7aR,7bS)-1,1-dibromo-1a,7,7-trimethyl-3,4,5,6,7a,7b-hexahydro-2H-cyclopropa[a]naphthalen-3a-yl]ethanone

C16H24Br2O — CID 139086475

IUPAC1-[(1aR,3aS,7aR,7bS)-1,1-dibromo-1a,7,7-trimethyl-3,4,5,6,7a,7b-hexahydro-2H-cyclopropa[a]naphthalen-3a-yl]ethanone
SMILESCC(=O)[C@]12CCCC(C)(C)[C@H]1[C@@H]1C(Br)(Br)[C@]1(C)CC2
InChIInChI=1S/C16H24Br2O/c1-10(19)15-7-5-6-13(2,3)11(15)12-14(4,8-9-15)16(12,17)18/h11-12H,5-9H2,1-4H3/t11-,12+,14-,15-/m1/s1
InChIKeyRZINVBUDHQWMER-AYRXBEOTSA-N
MW392.18 g/mol
LogP5.30
Rot. Bonds1

About 1-[(1aR,3aS,7aR,7bS)-1,1-dibromo-1a,7,7-trimethyl-3,4,5,6,7a,7b-hexahydro-2H-cyclopropa[a]naphthalen-3a-yl]ethanone

1-[(1aR,3aS,7aR,7bS)-1,1-dibromo-1a,7,7-trimethyl-3,4,5,6,7a,7b-hexahydro-2H-cyclopropa[a]naphthalen-3a-yl]ethanone (PubChem CID 139086475) has the molecular formula C16H24Br2O and a molecular weight of 392.18 g/mol. Its IUPAC name is 1-[(1aR,3aS,7aR,7bS)-1,1-dibromo-1a,7,7-trimethyl-3,4,5,6,7a,7b-hexahydro-2H-cyclopropa[a]naphthalen-3a-yl]ethanone.

Molecular Properties

Compound Name1-[(1aR,3aS,7aR,7bS)-1,1-dibromo-1a,7,7-trimethyl-3,4,5,6,7a,7b-hexahydro-2H-cyclopropa[a]naphthalen-3a-yl]ethanone
PubChem CID139086475
Molecular FormulaC16H24Br2O
Molecular Weight392.18 g/mol
Exact Mass390.02
IUPAC Name1-[(1aR,3aS,7aR,7bS)-1,1-dibromo-1a,7,7-trimethyl-3,4,5,6,7a,7b-hexahydro-2H-cyclopropa[a]naphthalen-3a-yl]ethanone
SMILESCC(=O)[C@]12CCCC(C)(C)[C@H]1[C@@H]1C(Br)(Br)[C@]1(C)CC2
InChIInChI=1S/C16H24Br2O/c1-10(19)15-7-5-6-13(2,3)11(15)12-14(4,8-9-15)16(12,17)18/h11-12H,5-9H2,1-4H3/t11-,12+,14-,15-/m1/s1
InChIKeyRZINVBUDHQWMER-AYRXBEOTSA-N
XLogP5.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.18
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(1aR,3aS,7aR,7bS)-1,1-dibromo-1a,7,7-trimethyl-3,4,5,6,7a,7b-hexahydro-2H-cyclopropa[a]naphthalen-3a-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1aR,3aS,7aR,7bS)-1,1-dibromo-1a,7,7-trimethyl-3,4,5,6,7a,7b-hexahydro-2H-cyclopropa[a]naphthalen-3a-yl]ethanone?
The IUPAC name of 1-[(1aR,3aS,7aR,7bS)-1,1-dibromo-1a,7,7-trimethyl-3,4,5,6,7a,7b-hexahydro-2H-cyclopropa[a]naphthalen-3a-yl]ethanone (CID 139086475) is 1-[(1aR,3aS,7aR,7bS)-1,1-dibromo-1a,7,7-trimethyl-3,4,5,6,7a,7b-hexahydro-2H-cyclopropa[a]naphthalen-3a-yl]ethanone.
What is the SMILES notation for 1-[(1aR,3aS,7aR,7bS)-1,1-dibromo-1a,7,7-trimethyl-3,4,5,6,7a,7b-hexahydro-2H-cyclopropa[a]naphthalen-3a-yl]ethanone?
The canonical SMILES for 1-[(1aR,3aS,7aR,7bS)-1,1-dibromo-1a,7,7-trimethyl-3,4,5,6,7a,7b-hexahydro-2H-cyclopropa[a]naphthalen-3a-yl]ethanone is CC(=O)[C@]12CCCC(C)(C)[C@H]1[C@@H]1C(Br)(Br)[C@]1(C)CC2.
What is the InChIKey of 1-[(1aR,3aS,7aR,7bS)-1,1-dibromo-1a,7,7-trimethyl-3,4,5,6,7a,7b-hexahydro-2H-cyclopropa[a]naphthalen-3a-yl]ethanone?
The InChIKey is RZINVBUDHQWMER-AYRXBEOTSA-N. The full InChI is InChI=1S/C16H24Br2O/c1-10(19)15-7-5-6-13(2,3)11(15)12-14(4,8-9-15)16(12,17)18/h11-12H,5-9H2,1-4H3/t11-,12+,14-,15-/m1/s1.
What are the key properties of 1-[(1aR,3aS,7aR,7bS)-1,1-dibromo-1a,7,7-trimethyl-3,4,5,6,7a,7b-hexahydro-2H-cyclopropa[a]naphthalen-3a-yl]ethanone?
1-[(1aR,3aS,7aR,7bS)-1,1-dibromo-1a,7,7-trimethyl-3,4,5,6,7a,7b-hexahydro-2H-cyclopropa[a]naphthalen-3a-yl]ethanone has a molecular weight of 392.18 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1aR,3aS,7aR,7bS)-1,1-dibromo-1a,7,7-trimethyl-3,4,5,6,7a,7b-hexahydro-2H-cyclopropa[a]naphthalen-3a-yl]ethanone is sourced from PubChem (CID 139086475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).