9-(6-hydroxy-2,6-dimethylheptyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

C22H32O4 — CID 2871263

IUPAC9-(6-hydroxy-2,6-dimethylheptyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCC(CCCC(C)(C)O)CC1C2=C(CCCC2=O)OC2=C1C(=O)CCC2
InChIInChI=1S/C22H32O4/c1-14(7-6-12-22(2,3)25)13-15-20-16(23)8-4-10-18(20)26-19-11-5-9-17(24)21(15)19/h14-15,25H,4-13H2,1-3H3
InChIKeyFOGGRDCDRFFHNY-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.61
Rot. Bonds6

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

9-(6-hydroxy-2,6-dimethylheptyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 2871263) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 9-(6-hydroxy-2,6-dimethylheptyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(6-hydroxy-2,6-dimethylheptyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID2871263
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name9-(6-hydroxy-2,6-dimethylheptyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCC(CCCC(C)(C)O)CC1C2=C(CCCC2=O)OC2=C1C(=O)CCC2
InChIInChI=1S/C22H32O4/c1-14(7-6-12-22(2,3)25)13-15-20-16(23)8-4-10-18(20)26-19-11-5-9-17(24)21(15)19/h14-15,25H,4-13H2,1-3H3
InChIKeyFOGGRDCDRFFHNY-UHFFFAOYSA-N
XLogP4.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(6-hydroxy-2,6-dimethylheptyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(6-hydroxy-2,6-dimethylheptyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 2871263) is 9-(6-hydroxy-2,6-dimethylheptyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(6-hydroxy-2,6-dimethylheptyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(6-hydroxy-2,6-dimethylheptyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is CC(CCCC(C)(C)O)CC1C2=C(CCCC2=O)OC2=C1C(=O)CCC2.
What is the InChIKey of 9-(6-hydroxy-2,6-dimethylheptyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is FOGGRDCDRFFHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-14(7-6-12-22(2,3)25)13-15-20-16(23)8-4-10-18(20)26-19-11-5-9-17(24)21(15)19/h14-15,25H,4-13H2,1-3H3.
What are the key properties of 9-(6-hydroxy-2,6-dimethylheptyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-(6-hydroxy-2,6-dimethylheptyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 360.49 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-hydroxy-2,6-dimethylheptyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 2871263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).