3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthene-9-carboxylic acid

C18H22O5 — CID 623708

IUPAC3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthene-9-carboxylic acid
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2C(=O)O
InChIInChI=1S/C18H22O5/c1-17(2)5-9(19)13-11(7-17)23-12-8-18(3,4)6-10(20)14(12)15(13)16(21)22/h15H,5-8H2,1-4H3,(H,21,22)
InChIKeyPORLNLKSSGINMP-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.00
Rot. Bonds1

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

3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthene-9-carboxylic acid (PubChem CID 623708) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthene-9-carboxylic acid.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthene-9-carboxylic acid
PubChem CID623708
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthene-9-carboxylic acid
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2C(=O)O
InChIInChI=1S/C18H22O5/c1-17(2)5-9(19)13-11(7-17)23-12-8-18(3,4)6-10(20)14(12)15(13)16(21)22/h15H,5-8H2,1-4H3,(H,21,22)
InChIKeyPORLNLKSSGINMP-UHFFFAOYSA-N
XLogP3.00
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthene-9-carboxylic acid?
The IUPAC name of 3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthene-9-carboxylic acid (CID 623708) is 3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthene-9-carboxylic acid.
What is the SMILES notation for 3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthene-9-carboxylic acid?
The canonical SMILES for 3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthene-9-carboxylic acid is CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2C(=O)O.
What is the InChIKey of 3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthene-9-carboxylic acid?
The InChIKey is PORLNLKSSGINMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-17(2)5-9(19)13-11(7-17)23-12-8-18(3,4)6-10(20)14(12)15(13)16(21)22/h15H,5-8H2,1-4H3,(H,21,22).
What are the key properties of 3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthene-9-carboxylic acid?
3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthene-9-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthene-9-carboxylic acid is sourced from PubChem (CID 623708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).