3,4,4a,5,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione

C13H16O3 — CID 53892396

IUPAC3,4,4a,5,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione
SMILESC1CC2C(CC3C(O2)CC=CC3=O)C(=O)C1
InChIInChI=1S/C13H16O3/c14-10-3-1-5-12-8(10)7-9-11(15)4-2-6-13(9)16-12/h1,3,8-9,12-13H,2,4-7H2
InChIKeyHRJUHORWGGUVGV-UHFFFAOYSA-N
MW220.26 g/mol
LogP0.90
Rot. Bonds

About 3,4,4a,5,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione

3,4,4a,5,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione (PubChem CID 53892396) has the molecular formula C13H16O3 and a molecular weight of 220.26 g/mol. Its IUPAC name is 3,4,4a,5,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name3,4,4a,5,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione
PubChem CID53892396
Molecular FormulaC13H16O3
Molecular Weight220.26 g/mol
Exact Mass220.11
IUPAC Name3,4,4a,5,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione
SMILESC1CC2C(CC3C(O2)CC=CC3=O)C(=O)C1
InChIInChI=1S/C13H16O3/c14-10-3-1-5-12-8(10)7-9-11(15)4-2-6-13(9)16-12/h1,3,8-9,12-13H,2,4-7H2
InChIKeyHRJUHORWGGUVGV-UHFFFAOYSA-N
XLogP0.90
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity358

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Hexahydroxanthone
CID 129649721
2,3,9,9a-Tetramethyl-2,3,4,4a,5,8a,9,10a-octahydroxanthene-1,8-dione
CID 123334054
Octahydroxanthone
CID 129781630
1,4,4a,6,6a,10,10a,10b-Octahydrobenzo[c]chromen-9-one
CID 20346158
(4aS,10bR)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one
CID 22799820
(4aS,10bS)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one
CID 22806437
2-Cyclohex-2-en-1-yl-2,3,5,6,7,8-hexahydrochromen-4-one
CID 69302700
8-Butyl-2-cyclohex-3-en-1-yl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
CID 70920301
(4aR,6R,6aR,10aR,10bS)-6-methyl-4a,6,6a,7,10a,10b-hexahydro-4H-benzo[c]chromene-1,10-dione
CID 173801508

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione?
The IUPAC name of 3,4,4a,5,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione (CID 53892396) is 3,4,4a,5,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 3,4,4a,5,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 3,4,4a,5,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione is C1CC2C(CC3C(O2)CC=CC3=O)C(=O)C1.
What is the InChIKey of 3,4,4a,5,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione?
The InChIKey is HRJUHORWGGUVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c14-10-3-1-5-12-8(10)7-9-11(15)4-2-6-13(9)16-12/h1,3,8-9,12-13H,2,4-7H2.
What are the key properties of 3,4,4a,5,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione?
3,4,4a,5,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione has a molecular weight of 220.26 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 53892396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).