3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C17H22O3 — CID 727017

IUPAC3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C2)C(=O)CC(C)(C)C1
InChIInChI=1S/C17H22O3/c1-16(2)6-12(18)10-5-11-13(19)7-17(3,4)9-15(11)20-14(10)8-16/h5-9H2,1-4H3
InChIKeyRYHYPEPVPGAMJA-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.69
Rot. Bonds

About 3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 727017) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID727017
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C2)C(=O)CC(C)(C)C1
InChIInChI=1S/C17H22O3/c1-16(2)6-12(18)10-5-11-13(19)7-17(3,4)9-15(11)20-14(10)8-16/h5-9H2,1-4H3
InChIKeyRYHYPEPVPGAMJA-UHFFFAOYSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 727017) is 3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is CC1(C)CC(=O)C2=C(C1)OC1=C(C2)C(=O)CC(C)(C)C1.
What is the InChIKey of 3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is RYHYPEPVPGAMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-16(2)6-12(18)10-5-11-13(19)7-17(3,4)9-15(11)20-14(10)8-16/h5-9H2,1-4H3.
What are the key properties of 3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 274.36 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 727017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).