6,8-ditert-butyl-2-methyl-2,3-dihydrochromen-4-one

C18H26O2 — CID 43536433

IUPAC6,8-ditert-butyl-2-methyl-2,3-dihydrochromen-4-one
SMILESCC1CC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C18H26O2/c1-11-8-15(19)13-9-12(17(2,3)4)10-14(16(13)20-11)18(5,6)7/h9-11H,8H2,1-7H3
InChIKeySZBKNILYILVAFX-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.64
Rot. Bonds

About 6,8-ditert-butyl-2-methyl-2,3-dihydrochromen-4-one

6,8-ditert-butyl-2-methyl-2,3-dihydrochromen-4-one (PubChem CID 43536433) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 6,8-ditert-butyl-2-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6,8-ditert-butyl-2-methyl-2,3-dihydrochromen-4-one
PubChem CID43536433
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name6,8-ditert-butyl-2-methyl-2,3-dihydrochromen-4-one
SMILESCC1CC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C18H26O2/c1-11-8-15(19)13-9-12(17(2,3)4)10-14(16(13)20-11)18(5,6)7/h9-11H,8H2,1-7H3
InChIKeySZBKNILYILVAFX-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Flavanone
CID 10251
Xanthone
CID 7020
Chromanone
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CID 6364799
4'-Methoxyflavanone
CID 102928
Demethoxyencecalin
CID 177040
(3E)-2,3-Dihydro-3-((4-methoxyphenyl)methylene)-4H-1-benzopyran-4-one
CID 2313594
4'-Isopropylflavone
CID 2802462
3,4-Dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-one
CID 11106781
6-Methyl-2-phenyl-chromen-4-one
CID 689013
2-(4-Methoxyphenethyl)chromone
CID 185208
(3E)-2,3-Dihydro-3-((4-methylphenyl)methylene)-4H-1-benzopyran-4-one
CID 914811

Frequently Asked Questions

What is the IUPAC name of 6,8-ditert-butyl-2-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of 6,8-ditert-butyl-2-methyl-2,3-dihydrochromen-4-one (CID 43536433) is 6,8-ditert-butyl-2-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6,8-ditert-butyl-2-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for 6,8-ditert-butyl-2-methyl-2,3-dihydrochromen-4-one is CC1CC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1.
What is the InChIKey of 6,8-ditert-butyl-2-methyl-2,3-dihydrochromen-4-one?
The InChIKey is SZBKNILYILVAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-11-8-15(19)13-9-12(17(2,3)4)10-14(16(13)20-11)18(5,6)7/h9-11H,8H2,1-7H3.
What are the key properties of 6,8-ditert-butyl-2-methyl-2,3-dihydrochromen-4-one?
6,8-ditert-butyl-2-methyl-2,3-dihydrochromen-4-one has a molecular weight of 274.40 g/mol, XLogP of 4.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-ditert-butyl-2-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 43536433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).