2-[(2R)-2-[(1R,4S,7aR)-7a-methyl-4-tritiooxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]propane-1,3-diol;actinium

C16H30AcO3 — CID 59043428

IUPAC2-[(2R)-2-[(1R,4S,7aR)-7a-methyl-4-tritiooxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]propane-1,3-diol;actinium
SMILES[3H]O[C@H]1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CC(CO)CO.[Ac]
InChIInChI=1S/C16H30O3.Ac/c1-11(8-12(9-17)10-18)13-5-6-14-15(19)4-3-7-16(13,14)2;/h11-15,17-19H,3-10H2,1-2H3;/t11-,13-,14?,15+,16-;/m1./s1/i19T;
InChIKeyKTEVIYTZZYQBOH-NFIAZZPQSA-N
MW499.42 g/mol
LogP2.19
Rot. Bonds6

About 2-[(2R)-2-[(1R,4S,7aR)-7a-methyl-4-tritiooxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]propane-1,3-diol;actinium

2-[(2R)-2-[(1R,4S,7aR)-7a-methyl-4-tritiooxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]propane-1,3-diol;actinium (PubChem CID 59043428) has the molecular formula C16H30AcO3 and a molecular weight of 499.42 g/mol. Its IUPAC name is 2-[(2R)-2-[(1R,4S,7aR)-7a-methyl-4-tritiooxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]propane-1,3-diol;actinium.

Molecular Properties

Compound Name2-[(2R)-2-[(1R,4S,7aR)-7a-methyl-4-tritiooxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]propane-1,3-diol;actinium
PubChem CID59043428
Molecular FormulaC16H30AcO3
Molecular Weight499.42 g/mol
Exact Mass499.26
IUPAC Name2-[(2R)-2-[(1R,4S,7aR)-7a-methyl-4-tritiooxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]propane-1,3-diol;actinium
SMILES[3H]O[C@H]1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CC(CO)CO.[Ac]
InChIInChI=1S/C16H30O3.Ac/c1-11(8-12(9-17)10-18)13-5-6-14-15(19)4-3-7-16(13,14)2;/h11-15,17-19H,3-10H2,1-2H3;/t11-,13-,14?,15+,16-;/m1./s1/i19T;
InChIKeyKTEVIYTZZYQBOH-NFIAZZPQSA-N
XLogP2.19
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(2R)-2-[(1R,4S,7aR)-7a-methyl-4-tritiooxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]propane-1,3-diol;actinium with MolForge

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Related Compounds

(2S,4R)-4-[(1R,4S,7aR)-7a-methyl-4-tritiooxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(hydroxymethyl)pentanal;actinium
CID 59043541
(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 10656193
(2S)-2-[(1R,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
CID 59043396
(1R,3aR,4S,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 54555390
(1S,4S,7aS)-1-[(1S)-1-(hydroxymethoxy)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 69497747
(4R,5S,10R,13R,17R)-17-[(2R,5S,6S)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol
CID 162700802
(1R,3aR,4S,7aR)-1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 139917251
2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-methylpentanenitrile
CID 144544087
2-(7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propan-1-ol
CID 139704667
(5R)-5-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-dimethylhexanoic acid
CID 90797588
2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
CID 58906178
(1R,7aR)-1-[(2R)-1-[(1S,4R)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 57082668

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(1R,4S,7aR)-7a-methyl-4-tritiooxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]propane-1,3-diol;actinium?
The IUPAC name of 2-[(2R)-2-[(1R,4S,7aR)-7a-methyl-4-tritiooxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]propane-1,3-diol;actinium (CID 59043428) is 2-[(2R)-2-[(1R,4S,7aR)-7a-methyl-4-tritiooxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]propane-1,3-diol;actinium.
What is the SMILES notation for 2-[(2R)-2-[(1R,4S,7aR)-7a-methyl-4-tritiooxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]propane-1,3-diol;actinium?
The canonical SMILES for 2-[(2R)-2-[(1R,4S,7aR)-7a-methyl-4-tritiooxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]propane-1,3-diol;actinium is [3H]O[C@H]1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CC(CO)CO.[Ac].
What is the InChIKey of 2-[(2R)-2-[(1R,4S,7aR)-7a-methyl-4-tritiooxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]propane-1,3-diol;actinium?
The InChIKey is KTEVIYTZZYQBOH-NFIAZZPQSA-N. The full InChI is InChI=1S/C16H30O3.Ac/c1-11(8-12(9-17)10-18)13-5-6-14-15(19)4-3-7-16(13,14)2;/h11-15,17-19H,3-10H2,1-2H3;/t11-,13-,14?,15+,16-;/m1./s1/i19T;.
What are the key properties of 2-[(2R)-2-[(1R,4S,7aR)-7a-methyl-4-tritiooxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]propane-1,3-diol;actinium?
2-[(2R)-2-[(1R,4S,7aR)-7a-methyl-4-tritiooxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]propane-1,3-diol;actinium has a molecular weight of 499.42 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(1R,4S,7aR)-7a-methyl-4-tritiooxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]propane-1,3-diol;actinium is sourced from PubChem (CID 59043428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).