(2R,6S,7R,11S)-4,4-dimethyl-15-nitro-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione

C15H13NO7 — CID 101360657

IUPAC(2R,6S,7R,11S)-4,4-dimethyl-15-nitro-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione
SMILESCC1(C)O[C@H]2[C@@H]3C(=O)OC(=O)[C@@H]3c3ccc([N+](=O)[O-])cc3[C@H]2O1
InChIInChI=1S/C15H13NO7/c1-15(2)22-11-8-5-6(16(19)20)3-4-7(8)9-10(12(11)23-15)14(18)21-13(9)17/h3-5,9-12H,1-2H3/t9-,10-,11-,12+/m1/s1
InChIKeyOYVKDYXNLHQMMD-KKOKHZNYSA-N
MW319.27 g/mol
LogP1.58
Rot. Bonds1

About (2R,6S,7R,11S)-4,4-dimethyl-15-nitro-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione

(2R,6S,7R,11S)-4,4-dimethyl-15-nitro-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione (PubChem CID 101360657) has the molecular formula C15H13NO7 and a molecular weight of 319.27 g/mol. Its IUPAC name is (2R,6S,7R,11S)-4,4-dimethyl-15-nitro-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione.

Molecular Properties

Compound Name(2R,6S,7R,11S)-4,4-dimethyl-15-nitro-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione
PubChem CID101360657
Molecular FormulaC15H13NO7
Molecular Weight319.27 g/mol
Exact Mass319.07
IUPAC Name(2R,6S,7R,11S)-4,4-dimethyl-15-nitro-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione
SMILESCC1(C)O[C@H]2[C@@H]3C(=O)OC(=O)[C@@H]3c3ccc([N+](=O)[O-])cc3[C@H]2O1
InChIInChI=1S/C15H13NO7/c1-15(2)22-11-8-5-6(16(19)20)3-4-7(8)9-10(12(11)23-15)14(18)21-13(9)17/h3-5,9-12H,1-2H3/t9-,10-,11-,12+/m1/s1
InChIKeyOYVKDYXNLHQMMD-KKOKHZNYSA-N
XLogP1.58
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (2R,6S,7R,11S)-4,4-dimethyl-15-nitro-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione 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 (2R,6S,7R,11S)-4,4-dimethyl-15-nitro-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione?
The IUPAC name of (2R,6S,7R,11S)-4,4-dimethyl-15-nitro-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione (CID 101360657) is (2R,6S,7R,11S)-4,4-dimethyl-15-nitro-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione.
What is the SMILES notation for (2R,6S,7R,11S)-4,4-dimethyl-15-nitro-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione?
The canonical SMILES for (2R,6S,7R,11S)-4,4-dimethyl-15-nitro-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione is CC1(C)O[C@H]2[C@@H]3C(=O)OC(=O)[C@@H]3c3ccc([N+](=O)[O-])cc3[C@H]2O1.
What is the InChIKey of (2R,6S,7R,11S)-4,4-dimethyl-15-nitro-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione?
The InChIKey is OYVKDYXNLHQMMD-KKOKHZNYSA-N. The full InChI is InChI=1S/C15H13NO7/c1-15(2)22-11-8-5-6(16(19)20)3-4-7(8)9-10(12(11)23-15)14(18)21-13(9)17/h3-5,9-12H,1-2H3/t9-,10-,11-,12+/m1/s1.
What are the key properties of (2R,6S,7R,11S)-4,4-dimethyl-15-nitro-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione?
(2R,6S,7R,11S)-4,4-dimethyl-15-nitro-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione has a molecular weight of 319.27 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,7R,11S)-4,4-dimethyl-15-nitro-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione is sourced from PubChem (CID 101360657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).