(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

C16H28AcO3 — CID 59043541

IUPAC(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
SMILES[3H]O[C@H]1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)C[C@H](C=O)CO.[Ac]
InChIInChI=1S/C16H28O3.Ac/c1-11(8-12(9-17)10-18)13-5-6-14-15(19)4-3-7-16(13,14)2;/h9,11-15,18-19H,3-8,10H2,1-2H3;/t11-,12-,13-,14?,15+,16-;/m1./s1/i19T;
InChIKeyBPNXMCJGILWRPE-PCRZDUOESA-N
MW497.41 g/mol
LogP2.40
Rot. Bonds6

About (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

(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 (PubChem CID 59043541) has the molecular formula C16H28AcO3 and a molecular weight of 497.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59043541
Molecular FormulaC16H28AcO3
Molecular Weight497.41 g/mol
Exact Mass497.24
IUPAC Name(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
SMILES[3H]O[C@H]1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)C[C@H](C=O)CO.[Ac]
InChIInChI=1S/C16H28O3.Ac/c1-11(8-12(9-17)10-18)13-5-6-14-15(19)4-3-7-16(13,14)2;/h9,11-15,18-19H,3-8,10H2,1-2H3;/t11-,12-,13-,14?,15+,16-;/m1./s1/i19T;
InChIKeyBPNXMCJGILWRPE-PCRZDUOESA-N
XLogP2.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propanal
CID 89262814
(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,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
(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
[(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 59910680
(5S)-5-[(2R)-2-[(1R,7aS)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one
CID 70187163
[(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 59979212

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [3H]O[C@H]1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)C[C@H](C=O)CO.[Ac].
What is the InChIKey of (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?
The InChIKey is BPNXMCJGILWRPE-PCRZDUOESA-N. The full InChI is InChI=1S/C16H28O3.Ac/c1-11(8-12(9-17)10-18)13-5-6-14-15(19)4-3-7-16(13,14)2;/h9,11-15,18-19H,3-8,10H2,1-2H3;/t11-,12-,13-,14?,15+,16-;/m1./s1/i19T;.
What are the key properties of (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?
(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 has a molecular weight of 497.41 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59043541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).