2,2,7,7-Tetramethyl-3,4,6,8-tetrahydrochromen-5-one

C13H20O2 — CID 13680808

IUPAC2,2,7,7-tetramethyl-3,4,6,8-tetrahydrochromen-5-one
SMILESCC1(CCC2=C(O1)CC(CC2=O)(C)C)C
InChIInChI=1S/C13H20O2/c1-12(2)7-10(14)9-5-6-13(3,4)15-11(9)8-12/h5-8H2,1-4H3
InChIKeyQEKZDSPQBSLKPT-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.40
Rot. Bonds

About 2,2,7,7-Tetramethyl-3,4,6,8-tetrahydrochromen-5-one

2,2,7,7-Tetramethyl-3,4,6,8-tetrahydrochromen-5-one (PubChem CID 13680808) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2,2,7,7-tetramethyl-3,4,6,8-tetrahydrochromen-5-one.

Molecular Properties

Compound Name2,2,7,7-Tetramethyl-3,4,6,8-tetrahydrochromen-5-one
PubChem CID13680808
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2,2,7,7-tetramethyl-3,4,6,8-tetrahydrochromen-5-one
SMILESCC1(CCC2=C(O1)CC(CC2=O)(C)C)C
InChIInChI=1S/C13H20O2/c1-12(2)7-10(14)9-5-6-13(3,4)15-11(9)8-12/h5-8H2,1-4H3
InChIKeyQEKZDSPQBSLKPT-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity334

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,6,6-Tetramethyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 727017
3,3,6,6,9,9-Hexamethyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 739331
3-ethyl-7,7-dimethyl-2-propyl-7,8-dihydro-4H-chromene-4,5(6H)-dione
CID 759610
9-butyl-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 2137775
2,7,7-Trimethyl-7,8-dihydro-6H-chromene-4,5-dione
CID 788398
Dihydrospiciferone A
CID 139590908
3,3,6,6,9-pentamethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 322714
2-Acetyl-5,5-dimethyl-3-methoxy-2-cyclohexene-1-one
CID 12768999
7,8-Dihydro-2,2-dimethyl-5(6h)-chromanone
CID 15618511
Octahydroxanthen-1,9-dione, 3,3,7,7,-tetramethyl-10-propyl-
CID 623556
(8aS,10aS)-6,10a-dimethyl-3,4,5,8,8a,9-hexahydro-2H-xanthen-1-one
CID 101782338
9-Hexyl-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 623557

Frequently Asked Questions

What is the IUPAC name of 2,2,7,7-Tetramethyl-3,4,6,8-tetrahydrochromen-5-one?
The IUPAC name of 2,2,7,7-Tetramethyl-3,4,6,8-tetrahydrochromen-5-one (CID 13680808) is 2,2,7,7-tetramethyl-3,4,6,8-tetrahydrochromen-5-one.
What is the SMILES notation for 2,2,7,7-Tetramethyl-3,4,6,8-tetrahydrochromen-5-one?
The canonical SMILES for 2,2,7,7-Tetramethyl-3,4,6,8-tetrahydrochromen-5-one is CC1(CCC2=C(O1)CC(CC2=O)(C)C)C.
What is the InChIKey of 2,2,7,7-Tetramethyl-3,4,6,8-tetrahydrochromen-5-one?
The InChIKey is QEKZDSPQBSLKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-12(2)7-10(14)9-5-6-13(3,4)15-11(9)8-12/h5-8H2,1-4H3.
What are the key properties of 2,2,7,7-Tetramethyl-3,4,6,8-tetrahydrochromen-5-one?
2,2,7,7-Tetramethyl-3,4,6,8-tetrahydrochromen-5-one has a molecular weight of 208.30 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,7-Tetramethyl-3,4,6,8-tetrahydrochromen-5-one is sourced from PubChem (CID 13680808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).