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

C19H24O4 — CID 684214

IUPAC9-acetyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC(=O)C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C19H24O4/c1-10(20)15-16-11(21)6-18(2,3)8-13(16)23-14-9-19(4,5)7-12(22)17(14)15/h15H,6-9H2,1-5H3
InChIKeyDYYOMCQRFKLNAI-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.51
Rot. Bonds1

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

9-acetyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 684214) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 9-acetyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-acetyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID684214
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name9-acetyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC(=O)C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C19H24O4/c1-10(20)15-16-11(21)6-18(2,3)8-13(16)23-14-9-19(4,5)7-12(22)17(14)15/h15H,6-9H2,1-5H3
InChIKeyDYYOMCQRFKLNAI-UHFFFAOYSA-N
XLogP3.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-acetyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-acetyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 684214) is 9-acetyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-acetyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-acetyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is CC(=O)C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 9-acetyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is DYYOMCQRFKLNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-10(20)15-16-11(21)6-18(2,3)8-13(16)23-14-9-19(4,5)7-12(22)17(14)15/h15H,6-9H2,1-5H3.
What are the key properties of 9-acetyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
9-acetyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 316.40 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 684214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).