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

C13H14O3 — CID 10751299

IUPAC3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1CCCC2=C1CC1=C(CCCC1=O)O2
InChIInChI=1S/C13H14O3/c14-10-3-1-5-12-8(10)7-9-11(15)4-2-6-13(9)16-12/h1-7H2
InChIKeyAAFCUPWWBGQJMF-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.42
Rot. Bonds

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

3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 10751299) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID10751299
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1CCCC2=C1CC1=C(CCCC1=O)O2
InChIInChI=1S/C13H14O3/c14-10-3-1-5-12-8(10)7-9-11(15)4-2-6-13(9)16-12/h1-7H2
InChIKeyAAFCUPWWBGQJMF-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 10751299) is 3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is O=C1CCCC2=C1CC1=C(CCCC1=O)O2.
What is the InChIKey of 3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is AAFCUPWWBGQJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c14-10-3-1-5-12-8(10)7-9-11(15)4-2-6-13(9)16-12/h1-7H2.
What are the key properties of 3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 218.25 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 10751299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).