(5S,7S,9R)-7,9-bis(1-nitronaphthalen-2-yl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one

C27H18N2O8 — CID 118708730

IUPAC(5S,7S,9R)-7,9-bis(1-nitronaphthalen-2-yl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one
SMILESO=C1C=C[C@]2(C[C@@H](c3ccc4ccccc4c3[N+](=O)[O-])O[C@@H](c3ccc4ccccc4c3[N+](=O)[O-])O2)O1
InChIInChI=1S/C27H18N2O8/c30-23-13-14-27(36-23)15-22(20-11-9-16-5-1-3-7-18(16)24(20)28(31)32)35-26(37-27)21-12-10-17-6-2-4-8-19(17)25(21)29(33)34/h1-14,22,26H,15H2/t22-,26+,27-/m0/s1
InChIKeyWBFGANMWJPVKFB-FDJWOJMMSA-N
MW498.45 g/mol
LogP5.80
Rot. Bonds4

About (5S,7S,9R)-7,9-bis(1-nitronaphthalen-2-yl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one

(5S,7S,9R)-7,9-bis(1-nitronaphthalen-2-yl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one (PubChem CID 118708730) has the molecular formula C27H18N2O8 and a molecular weight of 498.45 g/mol. Its IUPAC name is (5S,7S,9R)-7,9-bis(1-nitronaphthalen-2-yl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name(5S,7S,9R)-7,9-bis(1-nitronaphthalen-2-yl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one
PubChem CID118708730
Molecular FormulaC27H18N2O8
Molecular Weight498.45 g/mol
Exact Mass498.11
IUPAC Name(5S,7S,9R)-7,9-bis(1-nitronaphthalen-2-yl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one
SMILESO=C1C=C[C@]2(C[C@@H](c3ccc4ccccc4c3[N+](=O)[O-])O[C@@H](c3ccc4ccccc4c3[N+](=O)[O-])O2)O1
InChIInChI=1S/C27H18N2O8/c30-23-13-14-27(36-23)15-22(20-11-9-16-5-1-3-7-18(16)24(20)28(31)32)35-26(37-27)21-12-10-17-6-2-4-8-19(17)25(21)29(33)34/h1-14,22,26H,15H2/t22-,26+,27-/m0/s1
InChIKeyWBFGANMWJPVKFB-FDJWOJMMSA-N
XLogP5.80
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 55.80
H-Bond Donors ≤ 50
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'}

Analyze (5S,7S,9R)-7,9-bis(1-nitronaphthalen-2-yl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one 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 (5S,7S,9R)-7,9-bis(1-nitronaphthalen-2-yl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of (5S,7S,9R)-7,9-bis(1-nitronaphthalen-2-yl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one (CID 118708730) is (5S,7S,9R)-7,9-bis(1-nitronaphthalen-2-yl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for (5S,7S,9R)-7,9-bis(1-nitronaphthalen-2-yl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for (5S,7S,9R)-7,9-bis(1-nitronaphthalen-2-yl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one is O=C1C=C[C@]2(C[C@@H](c3ccc4ccccc4c3[N+](=O)[O-])O[C@@H](c3ccc4ccccc4c3[N+](=O)[O-])O2)O1.
What is the InChIKey of (5S,7S,9R)-7,9-bis(1-nitronaphthalen-2-yl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one?
The InChIKey is WBFGANMWJPVKFB-FDJWOJMMSA-N. The full InChI is InChI=1S/C27H18N2O8/c30-23-13-14-27(36-23)15-22(20-11-9-16-5-1-3-7-18(16)24(20)28(31)32)35-26(37-27)21-12-10-17-6-2-4-8-19(17)25(21)29(33)34/h1-14,22,26H,15H2/t22-,26+,27-/m0/s1.
What are the key properties of (5S,7S,9R)-7,9-bis(1-nitronaphthalen-2-yl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one?
(5S,7S,9R)-7,9-bis(1-nitronaphthalen-2-yl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one has a molecular weight of 498.45 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S,9R)-7,9-bis(1-nitronaphthalen-2-yl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 118708730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).