actinium;propan-2-yl 2-[(2R,6S)-2,6-di(phenyl)-1,3-dioxan-4-ylidene]acetate

C21H20Ac2O4-2 — CID 6610172

IUPACactinium;propan-2-yl 2-[(2R,6S)-2,6-di(phenyl)-1,3-dioxan-4-ylidene]acetate
SMILESCC(C)OC(=O)C=C1C[C@@H](c2cc[c-]cc2)O[C@@H](c2cc[c-]cc2)O1.[Ac].[Ac]
InChIInChI=1S/C21H20O4.2Ac/c1-15(2)23-20(22)14-18-13-19(16-9-5-3-6-10-16)25-21(24-18)17-11-7-4-8-12-17;;/h5-12,14-15,19,21H,13H2,1-2H3;;/q-2;;/t19-,21-;;/m0../s1
InChIKeyFBDKOQZPVGMWGE-ANXDEKAJSA-N
MW790.39 g/mol
LogP4.30
Rot. Bonds4

About actinium;propan-2-yl 2-[(2R,6S)-2,6-di(phenyl)-1,3-dioxan-4-ylidene]acetate

actinium;propan-2-yl 2-[(2R,6S)-2,6-di(phenyl)-1,3-dioxan-4-ylidene]acetate (PubChem CID 6610172) has the molecular formula C21H20Ac2O4-2 and a molecular weight of 790.39 g/mol. Its IUPAC name is actinium;propan-2-yl 2-[(2R,6S)-2,6-di(phenyl)-1,3-dioxan-4-ylidene]acetate.

Molecular Properties

Compound Nameactinium;propan-2-yl 2-[(2R,6S)-2,6-di(phenyl)-1,3-dioxan-4-ylidene]acetate
PubChem CID6610172
Molecular FormulaC21H20Ac2O4-2
Molecular Weight790.39 g/mol
Exact Mass790.19
IUPAC Nameactinium;propan-2-yl 2-[(2R,6S)-2,6-di(phenyl)-1,3-dioxan-4-ylidene]acetate
SMILESCC(C)OC(=O)C=C1C[C@@H](c2cc[c-]cc2)O[C@@H](c2cc[c-]cc2)O1.[Ac].[Ac]
InChIInChI=1S/C21H20O4.2Ac/c1-15(2)23-20(22)14-18-13-19(16-9-5-3-6-10-16)25-21(24-18)17-11-7-4-8-12-17;;/h5-12,14-15,19,21H,13H2,1-2H3;;/q-2;;/t19-,21-;;/m0../s1
InChIKeyFBDKOQZPVGMWGE-ANXDEKAJSA-N
XLogP4.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500790.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of actinium;propan-2-yl 2-[(2R,6S)-2,6-di(phenyl)-1,3-dioxan-4-ylidene]acetate?
The IUPAC name of actinium;propan-2-yl 2-[(2R,6S)-2,6-di(phenyl)-1,3-dioxan-4-ylidene]acetate (CID 6610172) is actinium;propan-2-yl 2-[(2R,6S)-2,6-di(phenyl)-1,3-dioxan-4-ylidene]acetate.
What is the SMILES notation for actinium;propan-2-yl 2-[(2R,6S)-2,6-di(phenyl)-1,3-dioxan-4-ylidene]acetate?
The canonical SMILES for actinium;propan-2-yl 2-[(2R,6S)-2,6-di(phenyl)-1,3-dioxan-4-ylidene]acetate is CC(C)OC(=O)C=C1C[C@@H](c2cc[c-]cc2)O[C@@H](c2cc[c-]cc2)O1.[Ac].[Ac].
What is the InChIKey of actinium;propan-2-yl 2-[(2R,6S)-2,6-di(phenyl)-1,3-dioxan-4-ylidene]acetate?
The InChIKey is FBDKOQZPVGMWGE-ANXDEKAJSA-N. The full InChI is InChI=1S/C21H20O4.2Ac/c1-15(2)23-20(22)14-18-13-19(16-9-5-3-6-10-16)25-21(24-18)17-11-7-4-8-12-17;;/h5-12,14-15,19,21H,13H2,1-2H3;;/q-2;;/t19-,21-;;/m0../s1.
What are the key properties of actinium;propan-2-yl 2-[(2R,6S)-2,6-di(phenyl)-1,3-dioxan-4-ylidene]acetate?
actinium;propan-2-yl 2-[(2R,6S)-2,6-di(phenyl)-1,3-dioxan-4-ylidene]acetate has a molecular weight of 790.39 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;propan-2-yl 2-[(2R,6S)-2,6-di(phenyl)-1,3-dioxan-4-ylidene]acetate is sourced from PubChem (CID 6610172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).