7,9,11-tris(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione

C31H32N2O9 — CID 102126575

IUPAC7,9,11-tris(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione
SMILESCOc1ccc(C2NC(c3ccc(OC)cc3)C3(C(=O)OC(C)(C)OC3=O)C(c3ccc(OC)cc3)C2[N+](=O)[O-])cc1
InChIInChI=1S/C31H32N2O9/c1-30(2)41-28(34)31(29(35)42-30)24(18-6-12-21(38-3)13-7-18)26(33(36)37)25(19-8-14-22(39-4)15-9-19)32-27(31)20-10-16-23(40-5)17-11-20/h6-17,24-27,32H,1-5H3
InChIKeyQPNCISROQSJVBE-UHFFFAOYSA-N
MW576.60 g/mol
LogP4.35
Rot. Bonds7

About 7,9,11-tris(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione

7,9,11-tris(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione (PubChem CID 102126575) has the molecular formula C31H32N2O9 and a molecular weight of 576.60 g/mol. Its IUPAC name is 7,9,11-tris(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione.

Molecular Properties

Compound Name7,9,11-tris(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione
PubChem CID102126575
Molecular FormulaC31H32N2O9
Molecular Weight576.60 g/mol
Exact Mass576.21
IUPAC Name7,9,11-tris(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione
SMILESCOc1ccc(C2NC(c3ccc(OC)cc3)C3(C(=O)OC(C)(C)OC3=O)C(c3ccc(OC)cc3)C2[N+](=O)[O-])cc1
InChIInChI=1S/C31H32N2O9/c1-30(2)41-28(34)31(29(35)42-30)24(18-6-12-21(38-3)13-7-18)26(33(36)37)25(19-8-14-22(39-4)15-9-19)32-27(31)20-10-16-23(40-5)17-11-20/h6-17,24-27,32H,1-5H3
InChIKeyQPNCISROQSJVBE-UHFFFAOYSA-N
XLogP4.35
TPSA135.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.60
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 7,9,11-tris(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione?
The IUPAC name of 7,9,11-tris(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione (CID 102126575) is 7,9,11-tris(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione.
What is the SMILES notation for 7,9,11-tris(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione?
The canonical SMILES for 7,9,11-tris(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione is COc1ccc(C2NC(c3ccc(OC)cc3)C3(C(=O)OC(C)(C)OC3=O)C(c3ccc(OC)cc3)C2[N+](=O)[O-])cc1.
What is the InChIKey of 7,9,11-tris(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione?
The InChIKey is QPNCISROQSJVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O9/c1-30(2)41-28(34)31(29(35)42-30)24(18-6-12-21(38-3)13-7-18)26(33(36)37)25(19-8-14-22(39-4)15-9-19)32-27(31)20-10-16-23(40-5)17-11-20/h6-17,24-27,32H,1-5H3.
What are the key properties of 7,9,11-tris(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione?
7,9,11-tris(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione has a molecular weight of 576.60 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9,11-tris(4-methoxyphenyl)-3,3-dimethyl-10-nitro-2,4-dioxa-8-azaspiro[5.5]undecane-1,5-dione is sourced from PubChem (CID 102126575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).