3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one

C23H27NO6 — CID 3966626

IUPAC3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccc([N+](=O)[O-])c2)=C(O)C1
InChIInChI=1S/C23H27NO6/c1-22(2)9-15(25)20(16(26)10-22)19(13-6-5-7-14(8-13)24(29)30)21-17(27)11-23(3,4)12-18(21)28/h5-8,19,25,27H,9-12H2,1-4H3
InChIKeyVEVBBTPUASDSMY-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.08
Rot. Bonds4

About 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 3966626) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID3966626
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccc([N+](=O)[O-])c2)=C(O)C1
InChIInChI=1S/C23H27NO6/c1-22(2)9-15(25)20(16(26)10-22)19(13-6-5-7-14(8-13)24(29)30)21-17(27)11-23(3,4)12-18(21)28/h5-8,19,25,27H,9-12H2,1-4H3
InChIKeyVEVBBTPUASDSMY-UHFFFAOYSA-N
XLogP5.08
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.08
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one (CID 3966626) is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccc([N+](=O)[O-])c2)=C(O)C1.
What is the InChIKey of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is VEVBBTPUASDSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-22(2)9-15(25)20(16(26)10-22)19(13-6-5-7-14(8-13)24(29)30)21-17(27)11-23(3,4)12-18(21)28/h5-8,19,25,27H,9-12H2,1-4H3.
What are the key properties of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 413.47 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-nitrophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 3966626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).