3,3,6,6,9,9-hexamethyl-2,4,5,7-tetrahydroxanthene-1,8-dione

C19H26O3 — CID 739331

IUPAC3,3,6,6,9,9-hexamethyl-2,4,5,7-tetrahydroxanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2(C)C
InChIInChI=1S/C19H26O3/c1-17(2)7-11(20)15-13(9-17)22-14-10-18(3,4)8-12(21)16(14)19(15,5)6/h7-10H2,1-6H3
InChIKeyMTFQHJMVAIIKBN-UHFFFAOYSA-N
MW302.41 g/mol
LogP4.33
Rot. Bonds

About 3,3,6,6,9,9-hexamethyl-2,4,5,7-tetrahydroxanthene-1,8-dione

3,3,6,6,9,9-hexamethyl-2,4,5,7-tetrahydroxanthene-1,8-dione (PubChem CID 739331) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 3,3,6,6,9,9-hexamethyl-2,4,5,7-tetrahydroxanthene-1,8-dione.

Molecular Properties

Compound Name3,3,6,6,9,9-hexamethyl-2,4,5,7-tetrahydroxanthene-1,8-dione
PubChem CID739331
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name3,3,6,6,9,9-hexamethyl-2,4,5,7-tetrahydroxanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2(C)C
InChIInChI=1S/C19H26O3/c1-17(2)7-11(20)15-13(9-17)22-14-10-18(3,4)8-12(21)16(14)19(15,5)6/h7-10H2,1-6H3
InChIKeyMTFQHJMVAIIKBN-UHFFFAOYSA-N
XLogP4.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6,9,9-hexamethyl-2,4,5,7-tetrahydroxanthene-1,8-dione?
The IUPAC name of 3,3,6,6,9,9-hexamethyl-2,4,5,7-tetrahydroxanthene-1,8-dione (CID 739331) is 3,3,6,6,9,9-hexamethyl-2,4,5,7-tetrahydroxanthene-1,8-dione.
What is the SMILES notation for 3,3,6,6,9,9-hexamethyl-2,4,5,7-tetrahydroxanthene-1,8-dione?
The canonical SMILES for 3,3,6,6,9,9-hexamethyl-2,4,5,7-tetrahydroxanthene-1,8-dione is CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2(C)C.
What is the InChIKey of 3,3,6,6,9,9-hexamethyl-2,4,5,7-tetrahydroxanthene-1,8-dione?
The InChIKey is MTFQHJMVAIIKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-17(2)7-11(20)15-13(9-17)22-14-10-18(3,4)8-12(21)16(14)19(15,5)6/h7-10H2,1-6H3.
What are the key properties of 3,3,6,6,9,9-hexamethyl-2,4,5,7-tetrahydroxanthene-1,8-dione?
3,3,6,6,9,9-hexamethyl-2,4,5,7-tetrahydroxanthene-1,8-dione has a molecular weight of 302.41 g/mol, XLogP of 4.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6,9,9-hexamethyl-2,4,5,7-tetrahydroxanthene-1,8-dione is sourced from PubChem (CID 739331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).