9-(2-chlorophenyl)-4a-hydroxy-3,3,7,7-tetramethyl-2,4,5,6,9,9a-hexahydroxanthene-1,8-dione

C23H27ClO4 — CID 24847689

IUPAC9-(2-chlorophenyl)-4a-hydroxy-3,3,7,7-tetramethyl-2,4,5,6,9,9a-hexahydroxanthene-1,8-dione
SMILESCC1(C)CC(=O)C2C(c3ccccc3Cl)C3=C(CCC(C)(C)C3=O)OC2(O)C1
InChIInChI=1S/C23H27ClO4/c1-21(2)11-15(25)19-17(13-7-5-6-8-14(13)24)18-16(28-23(19,27)12-21)9-10-22(3,4)20(18)26/h5-8,17,19,27H,9-12H2,1-4H3
InChIKeyKTUZKICMWAOFEM-UHFFFAOYSA-N
MW402.92 g/mol
LogP4.79
Rot. Bonds1

About 9-(2-chlorophenyl)-4a-hydroxy-3,3,7,7-tetramethyl-2,4,5,6,9,9a-hexahydroxanthene-1,8-dione

9-(2-chlorophenyl)-4a-hydroxy-3,3,7,7-tetramethyl-2,4,5,6,9,9a-hexahydroxanthene-1,8-dione (PubChem CID 24847689) has the molecular formula C23H27ClO4 and a molecular weight of 402.92 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-4a-hydroxy-3,3,7,7-tetramethyl-2,4,5,6,9,9a-hexahydroxanthene-1,8-dione.

Molecular Properties

Compound Name9-(2-chlorophenyl)-4a-hydroxy-3,3,7,7-tetramethyl-2,4,5,6,9,9a-hexahydroxanthene-1,8-dione
PubChem CID24847689
Molecular FormulaC23H27ClO4
Molecular Weight402.92 g/mol
Exact Mass402.16
IUPAC Name9-(2-chlorophenyl)-4a-hydroxy-3,3,7,7-tetramethyl-2,4,5,6,9,9a-hexahydroxanthene-1,8-dione
SMILESCC1(C)CC(=O)C2C(c3ccccc3Cl)C3=C(CCC(C)(C)C3=O)OC2(O)C1
InChIInChI=1S/C23H27ClO4/c1-21(2)11-15(25)19-17(13-7-5-6-8-14(13)24)18-16(28-23(19,27)12-21)9-10-22(3,4)20(18)26/h5-8,17,19,27H,9-12H2,1-4H3
InChIKeyKTUZKICMWAOFEM-UHFFFAOYSA-N
XLogP4.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(2-chlorophenyl)-4a-hydroxy-3,3,7,7-tetramethyl-2,4,5,6,9,9a-hexahydroxanthene-1,8-dione?
The IUPAC name of 9-(2-chlorophenyl)-4a-hydroxy-3,3,7,7-tetramethyl-2,4,5,6,9,9a-hexahydroxanthene-1,8-dione (CID 24847689) is 9-(2-chlorophenyl)-4a-hydroxy-3,3,7,7-tetramethyl-2,4,5,6,9,9a-hexahydroxanthene-1,8-dione.
What is the SMILES notation for 9-(2-chlorophenyl)-4a-hydroxy-3,3,7,7-tetramethyl-2,4,5,6,9,9a-hexahydroxanthene-1,8-dione?
The canonical SMILES for 9-(2-chlorophenyl)-4a-hydroxy-3,3,7,7-tetramethyl-2,4,5,6,9,9a-hexahydroxanthene-1,8-dione is CC1(C)CC(=O)C2C(c3ccccc3Cl)C3=C(CCC(C)(C)C3=O)OC2(O)C1.
What is the InChIKey of 9-(2-chlorophenyl)-4a-hydroxy-3,3,7,7-tetramethyl-2,4,5,6,9,9a-hexahydroxanthene-1,8-dione?
The InChIKey is KTUZKICMWAOFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClO4/c1-21(2)11-15(25)19-17(13-7-5-6-8-14(13)24)18-16(28-23(19,27)12-21)9-10-22(3,4)20(18)26/h5-8,17,19,27H,9-12H2,1-4H3.
What are the key properties of 9-(2-chlorophenyl)-4a-hydroxy-3,3,7,7-tetramethyl-2,4,5,6,9,9a-hexahydroxanthene-1,8-dione?
9-(2-chlorophenyl)-4a-hydroxy-3,3,7,7-tetramethyl-2,4,5,6,9,9a-hexahydroxanthene-1,8-dione has a molecular weight of 402.92 g/mol, XLogP of 4.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chlorophenyl)-4a-hydroxy-3,3,7,7-tetramethyl-2,4,5,6,9,9a-hexahydroxanthene-1,8-dione is sourced from PubChem (CID 24847689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).