4-methanidyl-4-phenyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one;technetium

C14H13O5Tc- — CID 59492014

IUPAC4-methanidyl-4-phenyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one;technetium
SMILES[CH2-]C1(c2ccccc2)OC2OC3CC(=O)OC3C2O1.[Tc]
InChIInChI=1S/C14H13O5.Tc/c1-14(8-5-3-2-4-6-8)18-12-11-9(7-10(15)17-11)16-13(12)19-14;/h2-6,9,11-13H,1,7H2;/q-1;
InChIKeyUINNTTCLCKVFAE-UHFFFAOYSA-N
MW359.25 g/mol
LogP1.13
Rot. Bonds1

About 4-methanidyl-4-phenyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one;technetium

4-methanidyl-4-phenyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one;technetium (PubChem CID 59492014) has the molecular formula C14H13O5Tc- and a molecular weight of 359.25 g/mol. Its IUPAC name is 4-methanidyl-4-phenyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one;technetium.

Molecular Properties

Compound Name4-methanidyl-4-phenyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one;technetium
PubChem CID59492014
Molecular FormulaC14H13O5Tc-
Molecular Weight359.25 g/mol
Exact Mass357.98
IUPAC Name4-methanidyl-4-phenyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one;technetium
SMILES[CH2-]C1(c2ccccc2)OC2OC3CC(=O)OC3C2O1.[Tc]
InChIInChI=1S/C14H13O5.Tc/c1-14(8-5-3-2-4-6-8)18-12-11-9(7-10(15)17-11)16-13(12)19-14;/h2-6,9,11-13H,1,7H2;/q-1;
InChIKeyUINNTTCLCKVFAE-UHFFFAOYSA-N
XLogP1.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methanidyl-4-phenyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one;technetium?
The IUPAC name of 4-methanidyl-4-phenyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one;technetium (CID 59492014) is 4-methanidyl-4-phenyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one;technetium.
What is the SMILES notation for 4-methanidyl-4-phenyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one;technetium?
The canonical SMILES for 4-methanidyl-4-phenyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one;technetium is [CH2-]C1(c2ccccc2)OC2OC3CC(=O)OC3C2O1.[Tc].
What is the InChIKey of 4-methanidyl-4-phenyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one;technetium?
The InChIKey is UINNTTCLCKVFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13O5.Tc/c1-14(8-5-3-2-4-6-8)18-12-11-9(7-10(15)17-11)16-13(12)19-14;/h2-6,9,11-13H,1,7H2;/q-1;.
What are the key properties of 4-methanidyl-4-phenyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one;technetium?
4-methanidyl-4-phenyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one;technetium has a molecular weight of 359.25 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methanidyl-4-phenyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one;technetium is sourced from PubChem (CID 59492014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).