6-bromo-1',1',5',5'-tetramethylspiro[3H-chromene-2,3'-cyclohexane]-4-one

C18H23BrO2 — CID 114674411

IUPAC6-bromo-1',1',5',5'-tetramethylspiro[3H-chromene-2,3'-cyclohexane]-4-one
SMILESCC1(C)CC(C)(C)CC2(CC(=O)c3cc(Br)ccc3O2)C1
InChIInChI=1S/C18H23BrO2/c1-16(2)9-17(3,4)11-18(10-16)8-14(20)13-7-12(19)5-6-15(13)21-18/h5-7H,8-11H2,1-4H3
InChIKeyUGWHWCGHQSGUBV-UHFFFAOYSA-N
MW351.28 g/mol
LogP5.39
Rot. Bonds

About 6-bromo-1',1',5',5'-tetramethylspiro[3H-chromene-2,3'-cyclohexane]-4-one

6-bromo-1',1',5',5'-tetramethylspiro[3H-chromene-2,3'-cyclohexane]-4-one (PubChem CID 114674411) has the molecular formula C18H23BrO2 and a molecular weight of 351.28 g/mol. Its IUPAC name is 6-bromo-1',1',5',5'-tetramethylspiro[3H-chromene-2,3'-cyclohexane]-4-one.

Molecular Properties

Compound Name6-bromo-1',1',5',5'-tetramethylspiro[3H-chromene-2,3'-cyclohexane]-4-one
PubChem CID114674411
Molecular FormulaC18H23BrO2
Molecular Weight351.28 g/mol
Exact Mass350.09
IUPAC Name6-bromo-1',1',5',5'-tetramethylspiro[3H-chromene-2,3'-cyclohexane]-4-one
SMILESCC1(C)CC(C)(C)CC2(CC(=O)c3cc(Br)ccc3O2)C1
InChIInChI=1S/C18H23BrO2/c1-16(2)9-17(3,4)11-18(10-16)8-14(20)13-7-12(19)5-6-15(13)21-18/h5-7H,8-11H2,1-4H3
InChIKeyUGWHWCGHQSGUBV-UHFFFAOYSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.28
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6'-bromospiro[1,3-dihydroindene-2,2'-3H-chromene]-4'-one
CID 58423986
7-bromo-1',1',5'-trimethylspiro[3H-chromene-2,3'-cyclohexane]-4-one
CID 114673173
6-bromo-4'-propan-2-ylspiro[3H-chromene-2,1'-cycloheptane]-4-one
CID 114674282
6-bromo-3'-ethylspiro[3H-chromene-2,1'-cyclopentane]-4-one
CID 58424743
6-bromo-2-methyl-2-(2-phenylethyl)-3H-chromen-4-one
CID 114674210
6-bromo-2'-propylspiro[3H-chromene-2,4'-oxane]-4-one
CID 114674156
1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770141
6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid
CID 123756935
6-fluoro-1',1'-dimethylspiro[3H-chromene-2,4'-cyclohexane]-4-one
CID 114672216
6-bromo-2-butyl-2-(methoxymethyl)-3H-chromen-4-one
CID 143944320
tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate
CID 67071399
6-bromo-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 100760356

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1',1',5',5'-tetramethylspiro[3H-chromene-2,3'-cyclohexane]-4-one?
The IUPAC name of 6-bromo-1',1',5',5'-tetramethylspiro[3H-chromene-2,3'-cyclohexane]-4-one (CID 114674411) is 6-bromo-1',1',5',5'-tetramethylspiro[3H-chromene-2,3'-cyclohexane]-4-one.
What is the SMILES notation for 6-bromo-1',1',5',5'-tetramethylspiro[3H-chromene-2,3'-cyclohexane]-4-one?
The canonical SMILES for 6-bromo-1',1',5',5'-tetramethylspiro[3H-chromene-2,3'-cyclohexane]-4-one is CC1(C)CC(C)(C)CC2(CC(=O)c3cc(Br)ccc3O2)C1.
What is the InChIKey of 6-bromo-1',1',5',5'-tetramethylspiro[3H-chromene-2,3'-cyclohexane]-4-one?
The InChIKey is UGWHWCGHQSGUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrO2/c1-16(2)9-17(3,4)11-18(10-16)8-14(20)13-7-12(19)5-6-15(13)21-18/h5-7H,8-11H2,1-4H3.
What are the key properties of 6-bromo-1',1',5',5'-tetramethylspiro[3H-chromene-2,3'-cyclohexane]-4-one?
6-bromo-1',1',5',5'-tetramethylspiro[3H-chromene-2,3'-cyclohexane]-4-one has a molecular weight of 351.28 g/mol, XLogP of 5.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1',1',5',5'-tetramethylspiro[3H-chromene-2,3'-cyclohexane]-4-one is sourced from PubChem (CID 114674411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).