(9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one

C23H25NO6 — CID 6983261

IUPAC(9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ccc([N+](=O)[O-])cc32)=C(O)C1
InChIInChI=1S/C23H25NO6/c1-22(2)8-14(25)20(15(26)9-22)19-13-7-12(24(28)29)5-6-17(13)30-18-11-23(3,4)10-16(27)21(18)19/h5-7,19,25H,8-11H2,1-4H3/t19-/m1/s1
InChIKeyKYNHFFZTVLHPIL-LJQANCHMSA-N
MW411.45 g/mol
LogP4.92
Rot. Bonds2

About (9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one

(9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one (PubChem CID 6983261) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is (9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name(9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
PubChem CID6983261
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name(9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ccc([N+](=O)[O-])cc32)=C(O)C1
InChIInChI=1S/C23H25NO6/c1-22(2)8-14(25)20(15(26)9-22)19-13-7-12(24(28)29)5-6-17(13)30-18-11-23(3,4)10-16(27)21(18)19/h5-7,19,25H,8-11H2,1-4H3/t19-/m1/s1
InChIKeyKYNHFFZTVLHPIL-LJQANCHMSA-N
XLogP4.92
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one 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

9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
CID 102294804
7-chloro-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
CID 11475091
9-(5-hydroxy-2-nitrophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 139267426
4-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5-hydroxycyclohex-4-ene-1,3-dione
CID 164577008
3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one
CID 139262394
2-[(9S)-2-fluoro-9H-xanthen-9-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 6929761
9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-6-phenylmethoxy-4,9-dihydro-2H-xanthen-1-one
CID 139922828
9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 42642778
3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
CID 25172407
2-methoxy-9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 56964203
2-(hydroxymethyl)-7,7-dimethyl-10-(2-nitrophenyl)-8,10-dihydro-6H-pyrano[3,2-b]chromene-4,9-dione
CID 139229895
9-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126084883

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one?
The IUPAC name of (9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one (CID 6983261) is (9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one.
What is the SMILES notation for (9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one?
The canonical SMILES for (9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one is CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ccc([N+](=O)[O-])cc32)=C(O)C1.
What is the InChIKey of (9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one?
The InChIKey is KYNHFFZTVLHPIL-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25NO6/c1-22(2)8-14(25)20(15(26)9-22)19-13-7-12(24(28)29)5-6-17(13)30-18-11-23(3,4)10-16(27)21(18)19/h5-7,19,25H,8-11H2,1-4H3/t19-/m1/s1.
What are the key properties of (9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one?
(9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one has a molecular weight of 411.45 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 6983261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).