7-bromo-1',1',5'-trimethylspiro[3H-chromene-2,3'-cyclohexane]-4-one

C17H21BrO2 — CID 114673173

IUPAC7-bromo-1',1',5'-trimethylspiro[3H-chromene-2,3'-cyclohexane]-4-one
SMILESCC1CC(C)(C)CC2(CC(=O)c3ccc(Br)cc3O2)C1
InChIInChI=1S/C17H21BrO2/c1-11-7-16(2,3)10-17(8-11)9-14(19)13-5-4-12(18)6-15(13)20-17/h4-6,11H,7-10H2,1-3H3
InChIKeyUGJSEHWVKLMDSK-UHFFFAOYSA-N
MW337.26 g/mol
LogP5.00
Rot. Bonds

About 7-bromo-1',1',5'-trimethylspiro[3H-chromene-2,3'-cyclohexane]-4-one

7-bromo-1',1',5'-trimethylspiro[3H-chromene-2,3'-cyclohexane]-4-one (PubChem CID 114673173) has the molecular formula C17H21BrO2 and a molecular weight of 337.26 g/mol. Its IUPAC name is 7-bromo-1',1',5'-trimethylspiro[3H-chromene-2,3'-cyclohexane]-4-one.

Molecular Properties

Compound Name7-bromo-1',1',5'-trimethylspiro[3H-chromene-2,3'-cyclohexane]-4-one
PubChem CID114673173
Molecular FormulaC17H21BrO2
Molecular Weight337.26 g/mol
Exact Mass336.07
IUPAC Name7-bromo-1',1',5'-trimethylspiro[3H-chromene-2,3'-cyclohexane]-4-one
SMILESCC1CC(C)(C)CC2(CC(=O)c3ccc(Br)cc3O2)C1
InChIInChI=1S/C17H21BrO2/c1-11-7-16(2,3)10-17(8-11)9-14(19)13-5-4-12(18)6-15(13)20-17/h4-6,11H,7-10H2,1-3H3
InChIKeyUGJSEHWVKLMDSK-UHFFFAOYSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1',1',5'-trimethylspiro[3H-chromene-2,3'-cyclohexane]-4-one?
The IUPAC name of 7-bromo-1',1',5'-trimethylspiro[3H-chromene-2,3'-cyclohexane]-4-one (CID 114673173) is 7-bromo-1',1',5'-trimethylspiro[3H-chromene-2,3'-cyclohexane]-4-one.
What is the SMILES notation for 7-bromo-1',1',5'-trimethylspiro[3H-chromene-2,3'-cyclohexane]-4-one?
The canonical SMILES for 7-bromo-1',1',5'-trimethylspiro[3H-chromene-2,3'-cyclohexane]-4-one is CC1CC(C)(C)CC2(CC(=O)c3ccc(Br)cc3O2)C1.
What is the InChIKey of 7-bromo-1',1',5'-trimethylspiro[3H-chromene-2,3'-cyclohexane]-4-one?
The InChIKey is UGJSEHWVKLMDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrO2/c1-11-7-16(2,3)10-17(8-11)9-14(19)13-5-4-12(18)6-15(13)20-17/h4-6,11H,7-10H2,1-3H3.
What are the key properties of 7-bromo-1',1',5'-trimethylspiro[3H-chromene-2,3'-cyclohexane]-4-one?
7-bromo-1',1',5'-trimethylspiro[3H-chromene-2,3'-cyclohexane]-4-one has a molecular weight of 337.26 g/mol, XLogP of 5.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1',1',5'-trimethylspiro[3H-chromene-2,3'-cyclohexane]-4-one is sourced from PubChem (CID 114673173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).