actinium;2-(bromomethyl)-6-methyloxane-3,4,5-triol

C7H13Ac3BrO4 — CID 20816009

IUPACactinium;2-(bromomethyl)-6-methyloxane-3,4,5-triol
SMILESCC1OC(CBr)C(O)C(O)C1O.[Ac].[Ac].[Ac]
InChIInChI=1S/C7H13BrO4.3Ac/c1-3-5(9)7(11)6(10)4(2-8)12-3;;;/h3-7,9-11H,2H2,1H3;;;
InChIKeyYVSNPPABQVQZBW-UHFFFAOYSA-N
MW922.08 g/mol
LogP-0.75
Rot. Bonds1

About actinium;2-(bromomethyl)-6-methyloxane-3,4,5-triol

actinium;2-(bromomethyl)-6-methyloxane-3,4,5-triol (PubChem CID 20816009) has the molecular formula C7H13Ac3BrO4 and a molecular weight of 922.08 g/mol. Its IUPAC name is actinium;2-(bromomethyl)-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Nameactinium;2-(bromomethyl)-6-methyloxane-3,4,5-triol
PubChem CID20816009
Molecular FormulaC7H13Ac3BrO4
Molecular Weight922.08 g/mol
Exact Mass921.08
IUPAC Nameactinium;2-(bromomethyl)-6-methyloxane-3,4,5-triol
SMILESCC1OC(CBr)C(O)C(O)C1O.[Ac].[Ac].[Ac]
InChIInChI=1S/C7H13BrO4.3Ac/c1-3-5(9)7(11)6(10)4(2-8)12-3;;;/h3-7,9-11H,2H2,1H3;;;
InChIKeyYVSNPPABQVQZBW-UHFFFAOYSA-N
XLogP-0.75
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500922.08
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

actinium;(3R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 59934625
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 59116084
(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 67472419
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 118332787
(3R,4S,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 89126966
(4R,5R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 143617458
(2S,3S,5R)-2-(2,2-dimethylpropyl)-5-methyloxolane-3,4-diol
CID 160706995
2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol
CID 59680726
(2R,4S,5S)-2-ethyl-5-methyloxolane-3,4-diol
CID 59996451
(2R,3S,4R,5S)-2-ethyl-5-methyloxolane-3,4-diol
CID 59834182
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 59795634
(3S,4S)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 146299921

Frequently Asked Questions

What is the IUPAC name of actinium;2-(bromomethyl)-6-methyloxane-3,4,5-triol?
The IUPAC name of actinium;2-(bromomethyl)-6-methyloxane-3,4,5-triol (CID 20816009) is actinium;2-(bromomethyl)-6-methyloxane-3,4,5-triol.
What is the SMILES notation for actinium;2-(bromomethyl)-6-methyloxane-3,4,5-triol?
The canonical SMILES for actinium;2-(bromomethyl)-6-methyloxane-3,4,5-triol is CC1OC(CBr)C(O)C(O)C1O.[Ac].[Ac].[Ac].
What is the InChIKey of actinium;2-(bromomethyl)-6-methyloxane-3,4,5-triol?
The InChIKey is YVSNPPABQVQZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO4.3Ac/c1-3-5(9)7(11)6(10)4(2-8)12-3;;;/h3-7,9-11H,2H2,1H3;;;.
What are the key properties of actinium;2-(bromomethyl)-6-methyloxane-3,4,5-triol?
actinium;2-(bromomethyl)-6-methyloxane-3,4,5-triol has a molecular weight of 922.08 g/mol, XLogP of -0.75, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;2-(bromomethyl)-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 20816009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).