actinium;(3-hydroxy-4,5,6-trimethyloxan-2-yl)methanone

C9H15AcO3- — CID 20588387

IUPACactinium;(3-hydroxy-4,5,6-trimethyloxan-2-yl)methanone
SMILESCC1OC([C-]=O)C(O)C(C)C1C.[Ac]
InChIInChI=1S/C9H15O3.Ac/c1-5-6(2)9(11)8(4-10)12-7(5)3;/h5-9,11H,1-3H3;/q-1;
InChIKeyAHNGXODFUZLSBR-UHFFFAOYSA-N
MW398.22 g/mol
LogP0.52
Rot. Bonds1

About actinium;(3-hydroxy-4,5,6-trimethyloxan-2-yl)methanone

actinium;(3-hydroxy-4,5,6-trimethyloxan-2-yl)methanone (PubChem CID 20588387) has the molecular formula C9H15AcO3- and a molecular weight of 398.22 g/mol. Its IUPAC name is actinium;(3-hydroxy-4,5,6-trimethyloxan-2-yl)methanone.

Molecular Properties

Compound Nameactinium;(3-hydroxy-4,5,6-trimethyloxan-2-yl)methanone
PubChem CID20588387
Molecular FormulaC9H15AcO3-
Molecular Weight398.22 g/mol
Exact Mass398.13
IUPAC Nameactinium;(3-hydroxy-4,5,6-trimethyloxan-2-yl)methanone
SMILESCC1OC([C-]=O)C(O)C(C)C1C.[Ac]
InChIInChI=1S/C9H15O3.Ac/c1-5-6(2)9(11)8(4-10)12-7(5)3;/h5-9,11H,1-3H3;/q-1;
InChIKeyAHNGXODFUZLSBR-UHFFFAOYSA-N
XLogP0.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 actinium;(3-hydroxy-4,5,6-trimethyloxan-2-yl)methanone?
The IUPAC name of actinium;(3-hydroxy-4,5,6-trimethyloxan-2-yl)methanone (CID 20588387) is actinium;(3-hydroxy-4,5,6-trimethyloxan-2-yl)methanone.
What is the SMILES notation for actinium;(3-hydroxy-4,5,6-trimethyloxan-2-yl)methanone?
The canonical SMILES for actinium;(3-hydroxy-4,5,6-trimethyloxan-2-yl)methanone is CC1OC([C-]=O)C(O)C(C)C1C.[Ac].
What is the InChIKey of actinium;(3-hydroxy-4,5,6-trimethyloxan-2-yl)methanone?
The InChIKey is AHNGXODFUZLSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O3.Ac/c1-5-6(2)9(11)8(4-10)12-7(5)3;/h5-9,11H,1-3H3;/q-1;.
What are the key properties of actinium;(3-hydroxy-4,5,6-trimethyloxan-2-yl)methanone?
actinium;(3-hydroxy-4,5,6-trimethyloxan-2-yl)methanone has a molecular weight of 398.22 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(3-hydroxy-4,5,6-trimethyloxan-2-yl)methanone is sourced from PubChem (CID 20588387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).