(1S,2R,6R,8R,9R)-9-(5-nitro-1H-indol-3-yl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one

C16H14N2O7 — CID 102217047

IUPAC(1S,2R,6R,8R,9R)-9-(5-nitro-1H-indol-3-yl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one
SMILESO=C1C[C@H](c2c[nH]c3ccc([N+](=O)[O-])cc23)[C@H]2O[C@@H]3OCO[C@@H]3[C@H]2O1
InChIInChI=1S/C16H14N2O7/c19-12-4-9(13-14(24-12)15-16(25-13)23-6-22-15)10-5-17-11-2-1-7(18(20)21)3-8(10)11/h1-3,5,9,13-17H,4,6H2/t9-,13-,14+,15-,16+/m1/s1
InChIKeyRZBPFRMHEIKKFE-PKDMHSDKSA-N
MW346.30 g/mol
LogP1.57
Rot. Bonds2

About (1S,2R,6R,8R,9R)-9-(5-nitro-1H-indol-3-yl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one

(1S,2R,6R,8R,9R)-9-(5-nitro-1H-indol-3-yl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one (PubChem CID 102217047) has the molecular formula C16H14N2O7 and a molecular weight of 346.30 g/mol. Its IUPAC name is (1S,2R,6R,8R,9R)-9-(5-nitro-1H-indol-3-yl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one.

Molecular Properties

Compound Name(1S,2R,6R,8R,9R)-9-(5-nitro-1H-indol-3-yl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one
PubChem CID102217047
Molecular FormulaC16H14N2O7
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC Name(1S,2R,6R,8R,9R)-9-(5-nitro-1H-indol-3-yl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one
SMILESO=C1C[C@H](c2c[nH]c3ccc([N+](=O)[O-])cc23)[C@H]2O[C@@H]3OCO[C@@H]3[C@H]2O1
InChIInChI=1S/C16H14N2O7/c19-12-4-9(13-14(24-12)15-16(25-13)23-6-22-15)10-5-17-11-2-1-7(18(20)21)3-8(10)11/h1-3,5,9,13-17H,4,6H2/t9-,13-,14+,15-,16+/m1/s1
InChIKeyRZBPFRMHEIKKFE-PKDMHSDKSA-N
XLogP1.57
TPSA112.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8R,9R)-9-(5-nitro-1H-indol-3-yl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-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 (1S,2R,6R,8R,9R)-9-(5-nitro-1H-indol-3-yl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one?
The IUPAC name of (1S,2R,6R,8R,9R)-9-(5-nitro-1H-indol-3-yl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one (CID 102217047) is (1S,2R,6R,8R,9R)-9-(5-nitro-1H-indol-3-yl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one.
What is the SMILES notation for (1S,2R,6R,8R,9R)-9-(5-nitro-1H-indol-3-yl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one?
The canonical SMILES for (1S,2R,6R,8R,9R)-9-(5-nitro-1H-indol-3-yl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one is O=C1C[C@H](c2c[nH]c3ccc([N+](=O)[O-])cc23)[C@H]2O[C@@H]3OCO[C@@H]3[C@H]2O1.
What is the InChIKey of (1S,2R,6R,8R,9R)-9-(5-nitro-1H-indol-3-yl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one?
The InChIKey is RZBPFRMHEIKKFE-PKDMHSDKSA-N. The full InChI is InChI=1S/C16H14N2O7/c19-12-4-9(13-14(24-12)15-16(25-13)23-6-22-15)10-5-17-11-2-1-7(18(20)21)3-8(10)11/h1-3,5,9,13-17H,4,6H2/t9-,13-,14+,15-,16+/m1/s1.
What are the key properties of (1S,2R,6R,8R,9R)-9-(5-nitro-1H-indol-3-yl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one?
(1S,2R,6R,8R,9R)-9-(5-nitro-1H-indol-3-yl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one has a molecular weight of 346.30 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9R)-9-(5-nitro-1H-indol-3-yl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one is sourced from PubChem (CID 102217047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).