9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione

C23H29FO3 — CID 135121547

IUPAC9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2C(C1)OC1CC(C)(C)CC(=O)C1C2c1ccc(F)cc1
InChIInChI=1S/C23H29FO3/c1-22(2)9-15(25)20-17(11-22)27-18-12-23(3,4)10-16(26)21(18)19(20)13-5-7-14(24)8-6-13/h5-8,17-21H,9-12H2,1-4H3
InChIKeyRSYCPTWWYSLISE-UHFFFAOYSA-N
MW372.48 g/mol
LogP4.69
Rot. Bonds1

About 9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione

9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione (PubChem CID 135121547) has the molecular formula C23H29FO3 and a molecular weight of 372.48 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione
PubChem CID135121547
Molecular FormulaC23H29FO3
Molecular Weight372.48 g/mol
Exact Mass372.21
IUPAC Name9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2C(C1)OC1CC(C)(C)CC(=O)C1C2c1ccc(F)cc1
InChIInChI=1S/C23H29FO3/c1-22(2)9-15(25)20-17(11-22)27-18-12-23(3,4)10-16(26)21(18)19(20)13-5-7-14(24)8-6-13/h5-8,17-21H,9-12H2,1-4H3
InChIKeyRSYCPTWWYSLISE-UHFFFAOYSA-N
XLogP4.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione (CID 135121547) is 9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione is CC1(C)CC(=O)C2C(C1)OC1CC(C)(C)CC(=O)C1C2c1ccc(F)cc1.
What is the InChIKey of 9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione?
The InChIKey is RSYCPTWWYSLISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FO3/c1-22(2)9-15(25)20-17(11-22)27-18-12-23(3,4)10-16(26)21(18)19(20)13-5-7-14(24)8-6-13/h5-8,17-21H,9-12H2,1-4H3.
What are the key properties of 9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione?
9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione has a molecular weight of 372.48 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 135121547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).