(10S,14R)-10,14-bis(4-nitrophenyl)-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione

C26H24N2O9 — CID 11156448

IUPAC(10S,14R)-10,14-bis(4-nitrophenyl)-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione
SMILESO=C1C[C@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)OC3(CCCCC3)OC2=O)[C@H](c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C26H24N2O9/c29-20-14-21(16-4-8-18(9-5-16)27(32)33)26(22(15-20)17-6-10-19(11-7-17)28(34)35)23(30)36-25(37-24(26)31)12-2-1-3-13-25/h4-11,21-22H,1-3,12-15H2/t21-,22+
InChIKeyRMLGXPKJULFOPG-SZPZYZBQSA-N
MW508.48 g/mol
LogP4.48
Rot. Bonds4

About (10S,14R)-10,14-bis(4-nitrophenyl)-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione

(10S,14R)-10,14-bis(4-nitrophenyl)-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione (PubChem CID 11156448) has the molecular formula C26H24N2O9 and a molecular weight of 508.48 g/mol. Its IUPAC name is (10S,14R)-10,14-bis(4-nitrophenyl)-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione.

Molecular Properties

Compound Name(10S,14R)-10,14-bis(4-nitrophenyl)-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione
PubChem CID11156448
Molecular FormulaC26H24N2O9
Molecular Weight508.48 g/mol
Exact Mass508.15
IUPAC Name(10S,14R)-10,14-bis(4-nitrophenyl)-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione
SMILESO=C1C[C@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)OC3(CCCCC3)OC2=O)[C@H](c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C26H24N2O9/c29-20-14-21(16-4-8-18(9-5-16)27(32)33)26(22(15-20)17-6-10-19(11-7-17)28(34)35)23(30)36-25(37-24(26)31)12-2-1-3-13-25/h4-11,21-22H,1-3,12-15H2/t21-,22+
InChIKeyRMLGXPKJULFOPG-SZPZYZBQSA-N
XLogP4.48
TPSA155.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (10S,14R)-10,14-bis(4-nitrophenyl)-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione 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

6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 13416112
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
methane;3-(4-nitrophenyl)oxolane-2,5-dione
CID 161115198
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
3-(4-nitrophenyl)spiro[3.3]heptane
CID 175862298
(10R,13R,14S)-13-hydroxy-10,14-diphenyl-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione
CID 102573459
(2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 134832293
4-(4-nitrophenyl)piperidine-2,6-dione
CID 53426303
trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 124512974
7-(4-nitrophenyl)spiro[3.5]nonan-2-one
CID 176741936
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093

Frequently Asked Questions

What is the IUPAC name of (10S,14R)-10,14-bis(4-nitrophenyl)-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione?
The IUPAC name of (10S,14R)-10,14-bis(4-nitrophenyl)-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione (CID 11156448) is (10S,14R)-10,14-bis(4-nitrophenyl)-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione.
What is the SMILES notation for (10S,14R)-10,14-bis(4-nitrophenyl)-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione?
The canonical SMILES for (10S,14R)-10,14-bis(4-nitrophenyl)-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione is O=C1C[C@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)OC3(CCCCC3)OC2=O)[C@H](c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (10S,14R)-10,14-bis(4-nitrophenyl)-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione?
The InChIKey is RMLGXPKJULFOPG-SZPZYZBQSA-N. The full InChI is InChI=1S/C26H24N2O9/c29-20-14-21(16-4-8-18(9-5-16)27(32)33)26(22(15-20)17-6-10-19(11-7-17)28(34)35)23(30)36-25(37-24(26)31)12-2-1-3-13-25/h4-11,21-22H,1-3,12-15H2/t21-,22+.
What are the key properties of (10S,14R)-10,14-bis(4-nitrophenyl)-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione?
(10S,14R)-10,14-bis(4-nitrophenyl)-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione has a molecular weight of 508.48 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,14R)-10,14-bis(4-nitrophenyl)-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione is sourced from PubChem (CID 11156448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).