2,7,8-trimethyl-5-nitro-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

C28H47NO4 — CID 71669238

IUPAC2,7,8-trimethyl-5-nitro-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c([N+](=O)[O-])c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C28H47NO4/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-17-28(7)18-16-24-25(29(31)32)26(30)22(5)23(6)27(24)33-28/h19-21,30H,8-18H2,1-7H3
InChIKeyCVEXLLWUKIIJNZ-UHFFFAOYSA-N
MW461.69 g/mol
LogP8.44
Rot. Bonds13

About 2,7,8-trimethyl-5-nitro-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

2,7,8-trimethyl-5-nitro-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol (PubChem CID 71669238) has the molecular formula C28H47NO4 and a molecular weight of 461.69 g/mol. Its IUPAC name is 2,7,8-trimethyl-5-nitro-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name2,7,8-trimethyl-5-nitro-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
PubChem CID71669238
Molecular FormulaC28H47NO4
Molecular Weight461.69 g/mol
Exact Mass461.35
IUPAC Name2,7,8-trimethyl-5-nitro-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c([N+](=O)[O-])c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C28H47NO4/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-17-28(7)18-16-24-25(29(31)32)26(30)22(5)23(6)27(24)33-28/h19-21,30H,8-18H2,1-7H3
InChIKeyCVEXLLWUKIIJNZ-UHFFFAOYSA-N
XLogP8.44
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,7,8-trimethyl-5-nitro-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol 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

2,2,7,8-Tetramethyl-5-nitrochroman-6-ol
CID 642454
6-Hydroxy-7-nitro-2,2,5,8-tetramethylchroman
CID 17753356
2,2,8-Trimethyl-5,7-dinitro-3,4-dihydrochromen-6-ol
CID 17753358
6-Hydroxy-5-nitro-2,2,8-trimethylchroman
CID 17753360
6-Hydroxy-7,8-dimethyl-5-nitrochroman-2-one
CID 129396568
5-(6-Hydroxy-2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-5-yl)-2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-6-ol
CID 177416399
2,2,4-trimethyl-5-nitro-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydro-2H-chromen-6-ol
CID 91743505
3-(6-Hydroxy-2,7,8-trimethyl-5-nitro-3,4-dihydrochromen-2-yl)propanoic acid
CID 10357967
2,2,5,7-Tetramethyl-8-nitro-3,4-dihydrochromen-6-ol
CID 11622954
2,3,5-Trimethyl-6-nitrobenzene-1,4-diol
CID 19788202
6-Methoxy-2,2,7,8-tetramethyl-5-nitro-3,4-dihydrochromene
CID 21938463
2-Hexyl-6-methoxy-2,7,8-trimethyl-5-nitro-3,4-dihydrochromene
CID 21938464

Frequently Asked Questions

What is the IUPAC name of 2,7,8-trimethyl-5-nitro-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
The IUPAC name of 2,7,8-trimethyl-5-nitro-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol (CID 71669238) is 2,7,8-trimethyl-5-nitro-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 2,7,8-trimethyl-5-nitro-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
The canonical SMILES for 2,7,8-trimethyl-5-nitro-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol is Cc1c(C)c2c(c([N+](=O)[O-])c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.
What is the InChIKey of 2,7,8-trimethyl-5-nitro-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
The InChIKey is CVEXLLWUKIIJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO4/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-17-28(7)18-16-24-25(29(31)32)26(30)22(5)23(6)27(24)33-28/h19-21,30H,8-18H2,1-7H3.
What are the key properties of 2,7,8-trimethyl-5-nitro-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
2,7,8-trimethyl-5-nitro-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol has a molecular weight of 461.69 g/mol, XLogP of 8.44, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,8-trimethyl-5-nitro-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 71669238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).