4'-tert-butyl-6-chlorospiro[3H-chromene-2,1'-cyclohexane]-4-one

C18H23ClO2 — CID 114672988

IUPAC4'-tert-butyl-6-chlorospiro[3H-chromene-2,1'-cyclohexane]-4-one
SMILESCC(C)(C)C1CCC2(CC1)CC(=O)c1cc(Cl)ccc1O2
InChIInChI=1S/C18H23ClO2/c1-17(2,3)12-6-8-18(9-7-12)11-15(20)14-10-13(19)4-5-16(14)21-18/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyMXHXBJJBAXYVBD-UHFFFAOYSA-N
MW306.83 g/mol
LogP5.28
Rot. Bonds

About 4'-tert-butyl-6-chlorospiro[3H-chromene-2,1'-cyclohexane]-4-one

4'-tert-butyl-6-chlorospiro[3H-chromene-2,1'-cyclohexane]-4-one (PubChem CID 114672988) has the molecular formula C18H23ClO2 and a molecular weight of 306.83 g/mol. Its IUPAC name is 4'-tert-butyl-6-chlorospiro[3H-chromene-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name4'-tert-butyl-6-chlorospiro[3H-chromene-2,1'-cyclohexane]-4-one
PubChem CID114672988
Molecular FormulaC18H23ClO2
Molecular Weight306.83 g/mol
Exact Mass306.14
IUPAC Name4'-tert-butyl-6-chlorospiro[3H-chromene-2,1'-cyclohexane]-4-one
SMILESCC(C)(C)C1CCC2(CC1)CC(=O)c1cc(Cl)ccc1O2
InChIInChI=1S/C18H23ClO2/c1-17(2,3)12-6-8-18(9-7-12)11-15(20)14-10-13(19)4-5-16(14)21-18/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyMXHXBJJBAXYVBD-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.83
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4'-tert-butyl-6-fluorospiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 114672239
6-chloro-3'-methylspiro[3H-chromene-2,1'-cyclopentane]-4-one
CID 114672944
6-chloro-3'-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 114672712
6-chloro-1',2'-dimethylspiro[3H-chromene-2,4'-pyrrolidine]-4-one
CID 114673017
1'-(2-bromopropanoyl)-6-chlorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758290
1'-(adamantane-1-carbonyl)-6-chlorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735105
6-chloro-1'-prop-1-en-2-ylspiro[3H-chromene-2,4'-azepane]-4-one;ethane;methylcyclohexane
CID 143498134
5-[2-(6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 44770169
6-chloro-4-oxo-N-propylspiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 23641501
6-chloro-2'-ethylspiro[3H-chromene-2,1'-cyclopentane]-4-one
CID 114673009
2-tert-butyl-6-chloro-2,3-dihydrochromen-4-one
CID 114672894
6-fluoro-3'-methylspiro[3H-chromene-2,1'-cyclopentane]-4-one
CID 114672193

Frequently Asked Questions

What is the IUPAC name of 4'-tert-butyl-6-chlorospiro[3H-chromene-2,1'-cyclohexane]-4-one?
The IUPAC name of 4'-tert-butyl-6-chlorospiro[3H-chromene-2,1'-cyclohexane]-4-one (CID 114672988) is 4'-tert-butyl-6-chlorospiro[3H-chromene-2,1'-cyclohexane]-4-one.
What is the SMILES notation for 4'-tert-butyl-6-chlorospiro[3H-chromene-2,1'-cyclohexane]-4-one?
The canonical SMILES for 4'-tert-butyl-6-chlorospiro[3H-chromene-2,1'-cyclohexane]-4-one is CC(C)(C)C1CCC2(CC1)CC(=O)c1cc(Cl)ccc1O2.
What is the InChIKey of 4'-tert-butyl-6-chlorospiro[3H-chromene-2,1'-cyclohexane]-4-one?
The InChIKey is MXHXBJJBAXYVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClO2/c1-17(2,3)12-6-8-18(9-7-12)11-15(20)14-10-13(19)4-5-16(14)21-18/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of 4'-tert-butyl-6-chlorospiro[3H-chromene-2,1'-cyclohexane]-4-one?
4'-tert-butyl-6-chlorospiro[3H-chromene-2,1'-cyclohexane]-4-one has a molecular weight of 306.83 g/mol, XLogP of 5.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-tert-butyl-6-chlorospiro[3H-chromene-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 114672988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).