2-[(2,6-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-yl)-(4-nitrophenyl)methyl]-5,5-dimethylcyclohexa-3,6-diene-1,3-diol

C23H27NO6 — CID 1275150

IUPAC2-[(2,6-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-yl)-(4-nitrophenyl)methyl]-5,5-dimethylcyclohexa-3,6-diene-1,3-diol
SMILESCC1(C)C=C(O)C(C(c2ccc([N+](=O)[O-])cc2)C2C(O)=CC(C)(C)C=C2O)C(O)=C1
InChIInChI=1S/C23H27NO6/c1-22(2)9-15(25)20(16(26)10-22)19(13-5-7-14(8-6-13)24(29)30)21-17(27)11-23(3,4)12-18(21)28/h5-12,19-21,25-28H,1-4H3
InChIKeyRNMNDXVYKUDZDK-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.76
Rot. Bonds4

About 2-[(2,6-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-yl)-(4-nitrophenyl)methyl]-5,5-dimethylcyclohexa-3,6-diene-1,3-diol

2-[(2,6-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-yl)-(4-nitrophenyl)methyl]-5,5-dimethylcyclohexa-3,6-diene-1,3-diol (PubChem CID 1275150) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[(2,6-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-yl)-(4-nitrophenyl)methyl]-5,5-dimethylcyclohexa-3,6-diene-1,3-diol.

Molecular Properties

Compound Name2-[(2,6-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-yl)-(4-nitrophenyl)methyl]-5,5-dimethylcyclohexa-3,6-diene-1,3-diol
PubChem CID1275150
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name2-[(2,6-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-yl)-(4-nitrophenyl)methyl]-5,5-dimethylcyclohexa-3,6-diene-1,3-diol
SMILESCC1(C)C=C(O)C(C(c2ccc([N+](=O)[O-])cc2)C2C(O)=CC(C)(C)C=C2O)C(O)=C1
InChIInChI=1S/C23H27NO6/c1-22(2)9-15(25)20(16(26)10-22)19(13-5-7-14(8-6-13)24(29)30)21-17(27)11-23(3,4)12-18(21)28/h5-12,19-21,25-28H,1-4H3
InChIKeyRNMNDXVYKUDZDK-UHFFFAOYSA-N
XLogP5.76
TPSA124.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.76
H-Bond Donors ≤ 54
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 2-[(2,6-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-yl)-(4-nitrophenyl)methyl]-5,5-dimethylcyclohexa-3,6-diene-1,3-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-yl)-(4-nitrophenyl)methyl]-5,5-dimethylcyclohexa-3,6-diene-1,3-diol?
The IUPAC name of 2-[(2,6-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-yl)-(4-nitrophenyl)methyl]-5,5-dimethylcyclohexa-3,6-diene-1,3-diol (CID 1275150) is 2-[(2,6-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-yl)-(4-nitrophenyl)methyl]-5,5-dimethylcyclohexa-3,6-diene-1,3-diol.
What is the SMILES notation for 2-[(2,6-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-yl)-(4-nitrophenyl)methyl]-5,5-dimethylcyclohexa-3,6-diene-1,3-diol?
The canonical SMILES for 2-[(2,6-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-yl)-(4-nitrophenyl)methyl]-5,5-dimethylcyclohexa-3,6-diene-1,3-diol is CC1(C)C=C(O)C(C(c2ccc([N+](=O)[O-])cc2)C2C(O)=CC(C)(C)C=C2O)C(O)=C1.
What is the InChIKey of 2-[(2,6-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-yl)-(4-nitrophenyl)methyl]-5,5-dimethylcyclohexa-3,6-diene-1,3-diol?
The InChIKey is RNMNDXVYKUDZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-22(2)9-15(25)20(16(26)10-22)19(13-5-7-14(8-6-13)24(29)30)21-17(27)11-23(3,4)12-18(21)28/h5-12,19-21,25-28H,1-4H3.
What are the key properties of 2-[(2,6-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-yl)-(4-nitrophenyl)methyl]-5,5-dimethylcyclohexa-3,6-diene-1,3-diol?
2-[(2,6-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-yl)-(4-nitrophenyl)methyl]-5,5-dimethylcyclohexa-3,6-diene-1,3-diol has a molecular weight of 413.47 g/mol, XLogP of 5.76, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-yl)-(4-nitrophenyl)methyl]-5,5-dimethylcyclohexa-3,6-diene-1,3-diol is sourced from PubChem (CID 1275150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).