actinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate

C13H24Ac3O7 — CID 59891658

IUPACactinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate
SMILESCOC(=O)CCCCCO[C@@H]1OC(C)[C@H](O)C(O)C1O.[Ac].[Ac].[Ac]
InChIInChI=1S/C13H24O7.3Ac/c1-8-10(15)11(16)12(17)13(20-8)19-7-5-3-4-6-9(14)18-2;;;/h8,10-13,15-17H,3-7H2,1-2H3;;;/t8?,10-,11?,12?,13+;;;/m0.../s1
InChIKeyMFRMHDVVVLZESU-SUHJEUEDSA-N
MW973.33 g/mol
LogP-0.44
Rot. Bonds7

About actinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate

actinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate (PubChem CID 59891658) has the molecular formula C13H24Ac3O7 and a molecular weight of 973.33 g/mol. Its IUPAC name is actinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate.

Molecular Properties

Compound Nameactinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate
PubChem CID59891658
Molecular FormulaC13H24Ac3O7
Molecular Weight973.33 g/mol
Exact Mass973.24
IUPAC Nameactinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate
SMILESCOC(=O)CCCCCO[C@@H]1OC(C)[C@H](O)C(O)C1O.[Ac].[Ac].[Ac]
InChIInChI=1S/C13H24O7.3Ac/c1-8-10(15)11(16)12(17)13(20-8)19-7-5-3-4-6-9(14)18-2;;;/h8,10-13,15-17H,3-7H2,1-2H3;;;/t8?,10-,11?,12?,13+;;;/m0.../s1
InChIKeyMFRMHDVVVLZESU-SUHJEUEDSA-N
XLogP-0.44
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500973.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyhexanoate
CID 100922016
(2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol
CID 102241828
(3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol
CID 90849789
9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynonanoyl azide
CID 100916232
methyl 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoate
CID 21020189
2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid
CID 66847720
(2S,3R,4S,5S,6R)-2-(3-methoxypropoxy)-6-methyloxane-3,4,5-triol
CID 163622719
2-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]propanoic acid
CID 118976246
methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate
CID 177495514
methyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 101449087
(2,5-dioxopyrrolidin-1-yl) 6-oxo-9-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynonanoate
CID 149182325
methyl (11S)-11-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecoxy-6-methyl-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate
CID 11240281

Frequently Asked Questions

What is the IUPAC name of actinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate?
The IUPAC name of actinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate (CID 59891658) is actinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate.
What is the SMILES notation for actinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate?
The canonical SMILES for actinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate is COC(=O)CCCCCO[C@@H]1OC(C)[C@H](O)C(O)C1O.[Ac].[Ac].[Ac].
What is the InChIKey of actinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate?
The InChIKey is MFRMHDVVVLZESU-SUHJEUEDSA-N. The full InChI is InChI=1S/C13H24O7.3Ac/c1-8-10(15)11(16)12(17)13(20-8)19-7-5-3-4-6-9(14)18-2;;;/h8,10-13,15-17H,3-7H2,1-2H3;;;/t8?,10-,11?,12?,13+;;;/m0.../s1.
What are the key properties of actinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate?
actinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate has a molecular weight of 973.33 g/mol, XLogP of -0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate is sourced from PubChem (CID 59891658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).