actinium;methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate

C11H20Ac3O6 — CID 59078241

IUPACactinium;methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O.[Ac].[Ac].[Ac]
InChIInChI=1S/C11H20O6.3Ac/c1-11(2,3)9-7(14)5(12)6(13)8(17-9)10(15)16-4;;;/h5-9,12-14H,1-4H3;;;/t5-,6-,7+,8-,9+;;;/m0.../s1
InChIKeyXSCJNYDYUAFDLE-KBXIHASASA-N
MW929.28 g/mol
LogP-0.94
Rot. Bonds1

About actinium;methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate

actinium;methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 59078241) has the molecular formula C11H20Ac3O6 and a molecular weight of 929.28 g/mol. Its IUPAC name is actinium;methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Nameactinium;methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID59078241
Molecular FormulaC11H20Ac3O6
Molecular Weight929.28 g/mol
Exact Mass929.21
IUPAC Nameactinium;methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O.[Ac].[Ac].[Ac]
InChIInChI=1S/C11H20O6.3Ac/c1-11(2,3)9-7(14)5(12)6(13)8(17-9)10(15)16-4;;;/h5-9,12-14H,1-4H3;;;/t5-,6-,7+,8-,9+;;;/m0.../s1
InChIKeyXSCJNYDYUAFDLE-KBXIHASASA-N
XLogP-0.94
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500929.28
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze actinium;methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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Related Compounds

(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 25162920
3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-carboxylic acid methyl ester
CID 12775384
methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 44354636
3,6-bis(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,4-dioxane-2,5-dione
CID 129628330
methyl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 12775385
(S)-3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-carboxylic acid methyl ester
CID 44335252
(R)-3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-carboxylic acid methyl ester
CID 44335506
methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate
CID 162954139
Scleroketide B
CID 170990578
Glucopyranosyl-arabinonic acid
CID 21099559
2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid
CID 66748198
Galactosylgluconic acid
CID 66793908

Frequently Asked Questions

What is the IUPAC name of actinium;methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of actinium;methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate (CID 59078241) is actinium;methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for actinium;methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for actinium;methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O.[Ac].[Ac].[Ac].
What is the InChIKey of actinium;methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is XSCJNYDYUAFDLE-KBXIHASASA-N. The full InChI is InChI=1S/C11H20O6.3Ac/c1-11(2,3)9-7(14)5(12)6(13)8(17-9)10(15)16-4;;;/h5-9,12-14H,1-4H3;;;/t5-,6-,7+,8-,9+;;;/m0.../s1.
What are the key properties of actinium;methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate?
actinium;methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 929.28 g/mol, XLogP of -0.94, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 59078241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).