(7R,8aR,9R,10aR)-2,2,4,4,10a-pentamethyl-7,9-di(propan-2-yl)-7,8,8a,9-tetrahydroxanthene-1,3-dione

C24H36O3 — CID 162667232

IUPAC(7R,8aR,9R,10aR)-2,2,4,4,10a-pentamethyl-7,9-di(propan-2-yl)-7,8,8a,9-tetrahydroxanthene-1,3-dione
SMILESCC(C)[C@@H]1C=C[C@@]2(C)OC3=C(C(=O)C(C)(C)C(=O)C3(C)C)[C@H](C(C)C)[C@H]2C1
InChIInChI=1S/C24H36O3/c1-13(2)15-10-11-24(9)16(12-15)17(14(3)4)18-19(25)22(5,6)21(26)23(7,8)20(18)27-24/h10-11,13-17H,12H2,1-9H3/t15-,16-,17-,24-/m1/s1
InChIKeyCSYLCVIIBKDWLG-FBPDVEOQSA-N
MW372.55 g/mol
LogP5.35
Rot. Bonds2

About (7R,8aR,9R,10aR)-2,2,4,4,10a-pentamethyl-7,9-di(propan-2-yl)-7,8,8a,9-tetrahydroxanthene-1,3-dione

(7R,8aR,9R,10aR)-2,2,4,4,10a-pentamethyl-7,9-di(propan-2-yl)-7,8,8a,9-tetrahydroxanthene-1,3-dione (PubChem CID 162667232) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is (7R,8aR,9R,10aR)-2,2,4,4,10a-pentamethyl-7,9-di(propan-2-yl)-7,8,8a,9-tetrahydroxanthene-1,3-dione.

Molecular Properties

Compound Name(7R,8aR,9R,10aR)-2,2,4,4,10a-pentamethyl-7,9-di(propan-2-yl)-7,8,8a,9-tetrahydroxanthene-1,3-dione
PubChem CID162667232
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name(7R,8aR,9R,10aR)-2,2,4,4,10a-pentamethyl-7,9-di(propan-2-yl)-7,8,8a,9-tetrahydroxanthene-1,3-dione
SMILESCC(C)[C@@H]1C=C[C@@]2(C)OC3=C(C(=O)C(C)(C)C(=O)C3(C)C)[C@H](C(C)C)[C@H]2C1
InChIInChI=1S/C24H36O3/c1-13(2)15-10-11-24(9)16(12-15)17(14(3)4)18-19(25)22(5,6)21(26)23(7,8)20(18)27-24/h10-11,13-17H,12H2,1-9H3/t15-,16-,17-,24-/m1/s1
InChIKeyCSYLCVIIBKDWLG-FBPDVEOQSA-N
XLogP5.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (7R,8aR,9R,10aR)-2,2,4,4,10a-pentamethyl-7,9-di(propan-2-yl)-7,8,8a,9-tetrahydroxanthene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dehydrohyperforin
CID 21590528
(1R,4R,7S,11S,12R)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione
CID 137646748
Ericifolione
CID 10815254
Papuaforin C
CID 10993623
Papuaforin E
CID 11027256
Papuaforin D
CID 11038341
Papuaforin A
CID 11811708
Pyrohyperforin
CID 73808497
(2S,4S)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione
CID 132576368
(2R,4S)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione
CID 132576369
(2R,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione
CID 132576374
(2S,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione
CID 132576375

Frequently Asked Questions

What is the IUPAC name of (7R,8aR,9R,10aR)-2,2,4,4,10a-pentamethyl-7,9-di(propan-2-yl)-7,8,8a,9-tetrahydroxanthene-1,3-dione?
The IUPAC name of (7R,8aR,9R,10aR)-2,2,4,4,10a-pentamethyl-7,9-di(propan-2-yl)-7,8,8a,9-tetrahydroxanthene-1,3-dione (CID 162667232) is (7R,8aR,9R,10aR)-2,2,4,4,10a-pentamethyl-7,9-di(propan-2-yl)-7,8,8a,9-tetrahydroxanthene-1,3-dione.
What is the SMILES notation for (7R,8aR,9R,10aR)-2,2,4,4,10a-pentamethyl-7,9-di(propan-2-yl)-7,8,8a,9-tetrahydroxanthene-1,3-dione?
The canonical SMILES for (7R,8aR,9R,10aR)-2,2,4,4,10a-pentamethyl-7,9-di(propan-2-yl)-7,8,8a,9-tetrahydroxanthene-1,3-dione is CC(C)[C@@H]1C=C[C@@]2(C)OC3=C(C(=O)C(C)(C)C(=O)C3(C)C)[C@H](C(C)C)[C@H]2C1.
What is the InChIKey of (7R,8aR,9R,10aR)-2,2,4,4,10a-pentamethyl-7,9-di(propan-2-yl)-7,8,8a,9-tetrahydroxanthene-1,3-dione?
The InChIKey is CSYLCVIIBKDWLG-FBPDVEOQSA-N. The full InChI is InChI=1S/C24H36O3/c1-13(2)15-10-11-24(9)16(12-15)17(14(3)4)18-19(25)22(5,6)21(26)23(7,8)20(18)27-24/h10-11,13-17H,12H2,1-9H3/t15-,16-,17-,24-/m1/s1.
What are the key properties of (7R,8aR,9R,10aR)-2,2,4,4,10a-pentamethyl-7,9-di(propan-2-yl)-7,8,8a,9-tetrahydroxanthene-1,3-dione?
(7R,8aR,9R,10aR)-2,2,4,4,10a-pentamethyl-7,9-di(propan-2-yl)-7,8,8a,9-tetrahydroxanthene-1,3-dione has a molecular weight of 372.55 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aR,9R,10aR)-2,2,4,4,10a-pentamethyl-7,9-di(propan-2-yl)-7,8,8a,9-tetrahydroxanthene-1,3-dione is sourced from PubChem (CID 162667232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).