(3aS,4aR,5aS,6aS)-6a-(bromomethyl)-5,5-dimethyl-3,3a,4,4a,5a,6-hexahydrocyclopropa[f][1]benzofuran-2-one

C12H17BrO2 — CID 11644758

IUPAC(3aS,4aR,5aS,6aS)-6a-(bromomethyl)-5,5-dimethyl-3,3a,4,4a,5a,6-hexahydrocyclopropa[f][1]benzofuran-2-one
SMILESCC1(C)[C@@H]2C[C@H]3CC(=O)O[C@@]3(CBr)C[C@@H]21
InChIInChI=1S/C12H17BrO2/c1-11(2)8-3-7-4-10(14)15-12(7,6-13)5-9(8)11/h7-9H,3-6H2,1-2H3/t7-,8+,9-,12+/m0/s1
InChIKeyLSCMGSORBRZGBP-KIKITERTSA-N
MW273.17 g/mol
LogP2.75
Rot. Bonds1

About (3aS,4aR,5aS,6aS)-6a-(bromomethyl)-5,5-dimethyl-3,3a,4,4a,5a,6-hexahydrocyclopropa[f][1]benzofuran-2-one

(3aS,4aR,5aS,6aS)-6a-(bromomethyl)-5,5-dimethyl-3,3a,4,4a,5a,6-hexahydrocyclopropa[f][1]benzofuran-2-one (PubChem CID 11644758) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is (3aS,4aR,5aS,6aS)-6a-(bromomethyl)-5,5-dimethyl-3,3a,4,4a,5a,6-hexahydrocyclopropa[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aS,4aR,5aS,6aS)-6a-(bromomethyl)-5,5-dimethyl-3,3a,4,4a,5a,6-hexahydrocyclopropa[f][1]benzofuran-2-one
PubChem CID11644758
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name(3aS,4aR,5aS,6aS)-6a-(bromomethyl)-5,5-dimethyl-3,3a,4,4a,5a,6-hexahydrocyclopropa[f][1]benzofuran-2-one
SMILESCC1(C)[C@@H]2C[C@H]3CC(=O)O[C@@]3(CBr)C[C@@H]21
InChIInChI=1S/C12H17BrO2/c1-11(2)8-3-7-4-10(14)15-12(7,6-13)5-9(8)11/h7-9H,3-6H2,1-2H3/t7-,8+,9-,12+/m0/s1
InChIKeyLSCMGSORBRZGBP-KIKITERTSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,4aR,5aS,6aS)-6a-(bromomethyl)-5,5-dimethyl-3,3a,4,4a,5a,6-hexahydrocyclopropa[f][1]benzofuran-2-one with MolForge

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Related Compounds

4,4,7,7-tetramethylbicyclo[4.1.0]heptan-3-one
CID 86146285
6a-tert-butyl-3a,4-dihydro-3H-furo[2,3-b]furan-2,5-dione
CID 138967150
(1R)-1,6,6-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
CID 71394104
3,4-dibromo-3,7,7-trimethylbicyclo[4.1.0]heptane
CID 13148708
(1S,6R,10R)-10-hydroxy-9,9-dimethyl-3-oxatricyclo[6.2.1.01,6]undecan-4-one
CID 102328679
(1R,4S,6R)-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one
CID 131020797
(1S,3R,6R)-7,7-dimethylspiro[bicyclo[4.1.0]heptane-3,5'-oxolane]-2'-one
CID 101200321
(3aS,7aR)-7a-(3-chloropropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
CID 15828402
methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate
CID 10912517
2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 11038
(1S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 122598312
10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one
CID 122443649

Frequently Asked Questions

What is the IUPAC name of (3aS,4aR,5aS,6aS)-6a-(bromomethyl)-5,5-dimethyl-3,3a,4,4a,5a,6-hexahydrocyclopropa[f][1]benzofuran-2-one?
The IUPAC name of (3aS,4aR,5aS,6aS)-6a-(bromomethyl)-5,5-dimethyl-3,3a,4,4a,5a,6-hexahydrocyclopropa[f][1]benzofuran-2-one (CID 11644758) is (3aS,4aR,5aS,6aS)-6a-(bromomethyl)-5,5-dimethyl-3,3a,4,4a,5a,6-hexahydrocyclopropa[f][1]benzofuran-2-one.
What is the SMILES notation for (3aS,4aR,5aS,6aS)-6a-(bromomethyl)-5,5-dimethyl-3,3a,4,4a,5a,6-hexahydrocyclopropa[f][1]benzofuran-2-one?
The canonical SMILES for (3aS,4aR,5aS,6aS)-6a-(bromomethyl)-5,5-dimethyl-3,3a,4,4a,5a,6-hexahydrocyclopropa[f][1]benzofuran-2-one is CC1(C)[C@@H]2C[C@H]3CC(=O)O[C@@]3(CBr)C[C@@H]21.
What is the InChIKey of (3aS,4aR,5aS,6aS)-6a-(bromomethyl)-5,5-dimethyl-3,3a,4,4a,5a,6-hexahydrocyclopropa[f][1]benzofuran-2-one?
The InChIKey is LSCMGSORBRZGBP-KIKITERTSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-11(2)8-3-7-4-10(14)15-12(7,6-13)5-9(8)11/h7-9H,3-6H2,1-2H3/t7-,8+,9-,12+/m0/s1.
What are the key properties of (3aS,4aR,5aS,6aS)-6a-(bromomethyl)-5,5-dimethyl-3,3a,4,4a,5a,6-hexahydrocyclopropa[f][1]benzofuran-2-one?
(3aS,4aR,5aS,6aS)-6a-(bromomethyl)-5,5-dimethyl-3,3a,4,4a,5a,6-hexahydrocyclopropa[f][1]benzofuran-2-one has a molecular weight of 273.17 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4aR,5aS,6aS)-6a-(bromomethyl)-5,5-dimethyl-3,3a,4,4a,5a,6-hexahydrocyclopropa[f][1]benzofuran-2-one is sourced from PubChem (CID 11644758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).