2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one

C13H20O2 — CID 163068928

IUPAC2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one
SMILESCC1CCC2C(C)(C)C=CC(=O)C2(C)O1
InChIInChI=1S/C13H20O2/c1-9-5-6-10-12(2,3)8-7-11(14)13(10,4)15-9/h7-10H,5-6H2,1-4H3
InChIKeyVHXSDDGLWSACCZ-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.73
Rot. Bonds

About 2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one

2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one (PubChem CID 163068928) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one.

Molecular Properties

Compound Name2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one
PubChem CID163068928
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one
SMILESCC1CCC2C(C)(C)C=CC(=O)C2(C)O1
InChIInChI=1S/C13H20O2/c1-9-5-6-10-12(2,3)8-7-11(14)13(10,4)15-9/h7-10H,5-6H2,1-4H3
InChIKeyVHXSDDGLWSACCZ-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,4aR,8aR)-2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one
CID 163068929
1,2,6,6,10,15,19-heptamethyl-21-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,22]tetracos-7-en-9-one
CID 163097246
(2R,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromene
CID 134901790
(2S)-2-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethylpyran-3-one
CID 46881080
(1R,5S)-1,5-dimethyl-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carbonitrile
CID 11052196
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate
CID 15906467
S-(4-chlorophenyl) (1S,2S,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-carbothioate
CID 11225814
(1S,5S)-2',2',10-trimethyl-2,5',11-trioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-3-ene]-1'-carbaldehyde
CID 146157825
2,5,5,7-tetramethyl-3,4,4a,6-tetrahydro-2H-chromen-8a-ol
CID 143052736
(1S,5S,5'R,6S,9R)-5'-(hydroxymethyl)-4',4',10-trimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-2-ene]-1',2,11-trione
CID 10066205
(1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadeca-3,8-diene-2,14-dione
CID 11334451
(1S,2S,5S,7R,8R,9S,10S,11R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-15-one
CID 122371389

Frequently Asked Questions

What is the IUPAC name of 2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one?
The IUPAC name of 2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one (CID 163068928) is 2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one.
What is the SMILES notation for 2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one?
The canonical SMILES for 2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one is CC1CCC2C(C)(C)C=CC(=O)C2(C)O1.
What is the InChIKey of 2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one?
The InChIKey is VHXSDDGLWSACCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-9-5-6-10-12(2,3)8-7-11(14)13(10,4)15-9/h7-10H,5-6H2,1-4H3.
What are the key properties of 2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one?
2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one has a molecular weight of 208.30 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one is sourced from PubChem (CID 163068928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).