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

C24H28N2O8 — CID 177416399

IUPAC5-(6-hydroxy-2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-5-yl)-2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-6-ol
SMILESCc1c2c(c(-c3c(O)c([N+](=O)[O-])c(C)c4c3CCC(C)(C)O4)c(O)c1[N+](=O)[O-])CCC(C)(C)O2
InChIInChI=1S/C24H28N2O8/c1-11-17(25(29)30)19(27)15(13-7-9-23(3,4)33-21(11)13)16-14-8-10-24(5,6)34-22(14)12(2)18(20(16)28)26(31)32/h27-28H,7-10H2,1-6H3
InChIKeyZXMNJSGWYLAXJI-UHFFFAOYSA-N
MW472.49 g/mol
LogP5.41
Rot. Bonds3

About 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

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 (PubChem CID 177416399) has the molecular formula C24H28N2O8 and a molecular weight of 472.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(6-hydroxy-2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-5-yl)-2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-6-ol
PubChem CID177416399
Molecular FormulaC24H28N2O8
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Name5-(6-hydroxy-2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-5-yl)-2,2,8-trimethyl-7-nitro-3,4-dihydrochromen-6-ol
SMILESCc1c2c(c(-c3c(O)c([N+](=O)[O-])c(C)c4c3CCC(C)(C)O4)c(O)c1[N+](=O)[O-])CCC(C)(C)O2
InChIInChI=1S/C24H28N2O8/c1-11-17(25(29)30)19(27)15(13-7-9-23(3,4)33-21(11)13)16-14-8-10-24(5,6)34-22(14)12(2)18(20(16)28)26(31)32/h27-28H,7-10H2,1-6H3
InChIKeyZXMNJSGWYLAXJI-UHFFFAOYSA-N
XLogP5.41
TPSA145.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

2,2,7,8-Tetramethyl-5-nitrochroman-6-ol
CID 642454
6-Hydroxy-7-nitro-2,2,5,8-tetramethylchroman
CID 17753356
5-Nitro-gamma-tocopherol
CID 71669238
2,2,8-Trimethyl-5,7-dinitro-3,4-dihydrochromen-6-ol
CID 17753358
6-Hydroxy-5-nitro-2,2,8-trimethylchroman
CID 17753360
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
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
2,2,5,7-Tetramethyl-8-nitrochroman-6-yl acetate
CID 58641574
5,5-Dimethyl-9-nitro-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-ol
CID 66861320

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(c(-c3c(O)c([N+](=O)[O-])c(C)c4c3CCC(C)(C)O4)c(O)c1[N+](=O)[O-])CCC(C)(C)O2.
What is the InChIKey of 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?
The InChIKey is ZXMNJSGWYLAXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O8/c1-11-17(25(29)30)19(27)15(13-7-9-23(3,4)33-21(11)13)16-14-8-10-24(5,6)34-22(14)12(2)18(20(16)28)26(31)32/h27-28H,7-10H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 472.49 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177416399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).