[(1'R,2R,2'R,5'S)-2',5,5'-tribromo-2',4',4'-trimethylspiro[3H-1-benzofuran-2,3'-cyclohexane]-1'-yl] acetate

C18H21Br3O3 — CID 163052248

IUPAC[(1'R,2R,2'R,5'S)-2',5,5'-tribromo-2',4',4'-trimethylspiro[3H-1-benzofuran-2,3'-cyclohexane]-1'-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](Br)C(C)(C)[C@]2(Cc3cc(Br)ccc3O2)[C@]1(C)Br
InChIInChI=1S/C18H21Br3O3/c1-10(22)23-15-8-14(20)16(2,3)18(17(15,4)21)9-11-7-12(19)5-6-13(11)24-18/h5-7,14-15H,8-9H2,1-4H3/t14-,15+,17+,18+/m0/s1
InChIKeyCAGDZOSVGZMMGW-BURFUSLBSA-N
MW525.08 g/mol
LogP5.40
Rot. Bonds1

About [(1'R,2R,2'R,5'S)-2',5,5'-tribromo-2',4',4'-trimethylspiro[3H-1-benzofuran-2,3'-cyclohexane]-1'-yl] acetate

[(1'R,2R,2'R,5'S)-2',5,5'-tribromo-2',4',4'-trimethylspiro[3H-1-benzofuran-2,3'-cyclohexane]-1'-yl] acetate (PubChem CID 163052248) has the molecular formula C18H21Br3O3 and a molecular weight of 525.08 g/mol. Its IUPAC name is [(1'R,2R,2'R,5'S)-2',5,5'-tribromo-2',4',4'-trimethylspiro[3H-1-benzofuran-2,3'-cyclohexane]-1'-yl] acetate.

Molecular Properties

Compound Name[(1'R,2R,2'R,5'S)-2',5,5'-tribromo-2',4',4'-trimethylspiro[3H-1-benzofuran-2,3'-cyclohexane]-1'-yl] acetate
PubChem CID163052248
Molecular FormulaC18H21Br3O3
Molecular Weight525.08 g/mol
Exact Mass521.90
IUPAC Name[(1'R,2R,2'R,5'S)-2',5,5'-tribromo-2',4',4'-trimethylspiro[3H-1-benzofuran-2,3'-cyclohexane]-1'-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](Br)C(C)(C)[C@]2(Cc3cc(Br)ccc3O2)[C@]1(C)Br
InChIInChI=1S/C18H21Br3O3/c1-10(22)23-15-8-14(20)16(2,3)18(17(15,4)21)9-11-7-12(19)5-6-13(11)24-18/h5-7,14-15H,8-9H2,1-4H3/t14-,15+,17+,18+/m0/s1
InChIKeyCAGDZOSVGZMMGW-BURFUSLBSA-N
XLogP5.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.08
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1'R,2R,2'R,5'S)-2',5,5'-tribromo-2',4',4'-trimethylspiro[3H-1-benzofuran-2,3'-cyclohexane]-1'-yl] acetate with MolForge

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Related Compounds

2-(6-bromo-2-methyl-4H-1,3-benzodioxin-2-yl)acetic acid
CID 115062931
methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 41493740
methyl 5-bromo-2-methyl-1,3-dihydroindole-2-carboxylate
CID 117193320
[(3S,4R)-6-bromo-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-yl] acetate
CID 101088724
(2,4-dibromophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone
CID 107949853
(4-bromo-2-chlorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone
CID 63496051
(E)-3-(2-methoxycarbonyl-2-methyl-3H-1-benzofuran-5-yl)prop-2-enoic acid
CID 20776880
(5-bromo-2',3-dioxospiro[1H-indene-2,5'-cyclohexane]-1'-yl) acetate
CID 123230128
methyl 5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
CID 102547389
methyl (1aS,7aS)-5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
CID 98468946
6-bromo-3',3'-dimethylspiro[4H-1,3-benzodioxine-2,1'-cyclohexane]
CID 10710133
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749

Frequently Asked Questions

What is the IUPAC name of [(1'R,2R,2'R,5'S)-2',5,5'-tribromo-2',4',4'-trimethylspiro[3H-1-benzofuran-2,3'-cyclohexane]-1'-yl] acetate?
The IUPAC name of [(1'R,2R,2'R,5'S)-2',5,5'-tribromo-2',4',4'-trimethylspiro[3H-1-benzofuran-2,3'-cyclohexane]-1'-yl] acetate (CID 163052248) is [(1'R,2R,2'R,5'S)-2',5,5'-tribromo-2',4',4'-trimethylspiro[3H-1-benzofuran-2,3'-cyclohexane]-1'-yl] acetate.
What is the SMILES notation for [(1'R,2R,2'R,5'S)-2',5,5'-tribromo-2',4',4'-trimethylspiro[3H-1-benzofuran-2,3'-cyclohexane]-1'-yl] acetate?
The canonical SMILES for [(1'R,2R,2'R,5'S)-2',5,5'-tribromo-2',4',4'-trimethylspiro[3H-1-benzofuran-2,3'-cyclohexane]-1'-yl] acetate is CC(=O)O[C@@H]1C[C@H](Br)C(C)(C)[C@]2(Cc3cc(Br)ccc3O2)[C@]1(C)Br.
What is the InChIKey of [(1'R,2R,2'R,5'S)-2',5,5'-tribromo-2',4',4'-trimethylspiro[3H-1-benzofuran-2,3'-cyclohexane]-1'-yl] acetate?
The InChIKey is CAGDZOSVGZMMGW-BURFUSLBSA-N. The full InChI is InChI=1S/C18H21Br3O3/c1-10(22)23-15-8-14(20)16(2,3)18(17(15,4)21)9-11-7-12(19)5-6-13(11)24-18/h5-7,14-15H,8-9H2,1-4H3/t14-,15+,17+,18+/m0/s1.
What are the key properties of [(1'R,2R,2'R,5'S)-2',5,5'-tribromo-2',4',4'-trimethylspiro[3H-1-benzofuran-2,3'-cyclohexane]-1'-yl] acetate?
[(1'R,2R,2'R,5'S)-2',5,5'-tribromo-2',4',4'-trimethylspiro[3H-1-benzofuran-2,3'-cyclohexane]-1'-yl] acetate has a molecular weight of 525.08 g/mol, XLogP of 5.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2R,2'R,5'S)-2',5,5'-tribromo-2',4',4'-trimethylspiro[3H-1-benzofuran-2,3'-cyclohexane]-1'-yl] acetate is sourced from PubChem (CID 163052248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).