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

C14H14O5 — CID 4604883

IUPAC1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylic acid
SMILESO=C1CCCC2=C1C(C(=O)O)C1=C(CCCC1=O)O2
InChIInChI=1S/C14H14O5/c15-7-3-1-5-9-11(7)13(14(17)18)12-8(16)4-2-6-10(12)19-9/h13H,1-6H2,(H,17,18)
InChIKeyVCEDXVAZHASFSH-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.73
Rot. Bonds1

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

1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylic acid (PubChem CID 4604883) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylic acid.

Molecular Properties

Compound Name1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylic acid
PubChem CID4604883
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylic acid
SMILESO=C1CCCC2=C1C(C(=O)O)C1=C(CCCC1=O)O2
InChIInChI=1S/C14H14O5/c15-7-3-1-5-9-11(7)13(14(17)18)12-8(16)4-2-6-10(12)19-9/h13H,1-6H2,(H,17,18)
InChIKeyVCEDXVAZHASFSH-UHFFFAOYSA-N
XLogP1.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylic acid?
The IUPAC name of 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylic acid (CID 4604883) is 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylic acid.
What is the SMILES notation for 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylic acid?
The canonical SMILES for 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylic acid is O=C1CCCC2=C1C(C(=O)O)C1=C(CCCC1=O)O2.
What is the InChIKey of 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylic acid?
The InChIKey is VCEDXVAZHASFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c15-7-3-1-5-9-11(7)13(14(17)18)12-8(16)4-2-6-10(12)19-9/h13H,1-6H2,(H,17,18).
What are the key properties of 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylic acid?
1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthene-9-carboxylic acid is sourced from PubChem (CID 4604883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).