9-(5-hydroxy-2-nitrophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C23H25NO6 — CID 139267426

IUPAC9-(5-hydroxy-2-nitrophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H25NO6/c1-22(2)8-15(26)20-17(10-22)30-18-11-23(3,4)9-16(27)21(18)19(20)13-7-12(25)5-6-14(13)24(28)29/h5-7,19,25H,8-11H2,1-4H3
InChIKeyNSINPSAAYANERZ-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.70
Rot. Bonds2

About 9-(5-hydroxy-2-nitrophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

9-(5-hydroxy-2-nitrophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 139267426) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is 9-(5-hydroxy-2-nitrophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(5-hydroxy-2-nitrophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID139267426
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name9-(5-hydroxy-2-nitrophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H25NO6/c1-22(2)8-15(26)20-17(10-22)30-18-11-23(3,4)9-16(27)21(18)19(20)13-7-12(25)5-6-14(13)24(28)29/h5-7,19,25H,8-11H2,1-4H3
InChIKeyNSINPSAAYANERZ-UHFFFAOYSA-N
XLogP4.70
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 ≤ 54.70
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 9-(5-hydroxy-2-nitrophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione with MolForge

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Related Compounds

(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
methyl 2-amino-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3723457
methyl (4R)-2-amino-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1421453
2-(hydroxymethyl)-7,7-dimethyl-10-(2-nitrophenyl)-8,10-dihydro-6H-pyrano[3,2-b]chromene-4,9-dione
CID 139229895
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
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
2-[2-hydroxy-6-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetic acid
CID 100828911
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
9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126094670
(4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one
CID 6541236
ethyl 2-amino-7,7-dimethyl-4-(5-methyl-4-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2859138
2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one
CID 3301109

Frequently Asked Questions

What is the IUPAC name of 9-(5-hydroxy-2-nitrophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(5-hydroxy-2-nitrophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 139267426) is 9-(5-hydroxy-2-nitrophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(5-hydroxy-2-nitrophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(5-hydroxy-2-nitrophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of 9-(5-hydroxy-2-nitrophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is NSINPSAAYANERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-22(2)8-15(26)20-17(10-22)30-18-11-23(3,4)9-16(27)21(18)19(20)13-7-12(25)5-6-14(13)24(28)29/h5-7,19,25H,8-11H2,1-4H3.
What are the key properties of 9-(5-hydroxy-2-nitrophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
9-(5-hydroxy-2-nitrophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 411.45 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-hydroxy-2-nitrophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 139267426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).