actinium;(2S)-2-[(3S)-4,5-dimethoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-ol

C15H28Ac2O7 — CID 59932094

IUPACactinium;(2S)-2-[(3S)-4,5-dimethoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-ol
SMILESCOC1COC(C)[C@H](O[C@@H]2OC(CO)CC(O)C2C)C1OC.[Ac].[Ac]
InChIInChI=1S/C15H28O7.2Ac/c1-8-11(17)5-10(6-16)21-15(8)22-13-9(2)20-7-12(18-3)14(13)19-4;;/h8-17H,5-7H2,1-4H3;;/t8?,9?,10?,11?,12?,13-,14?,15-;;/m0../s1
InChIKeyUCVUCGFIJZNHBF-HCWPEUBYSA-N
MW774.38 g/mol
LogP-0.08
Rot. Bonds5

About actinium;(2S)-2-[(3S)-4,5-dimethoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-ol

actinium;(2S)-2-[(3S)-4,5-dimethoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-ol (PubChem CID 59932094) has the molecular formula C15H28Ac2O7 and a molecular weight of 774.38 g/mol. Its IUPAC name is actinium;(2S)-2-[(3S)-4,5-dimethoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-ol.

Molecular Properties

Compound Nameactinium;(2S)-2-[(3S)-4,5-dimethoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-ol
PubChem CID59932094
Molecular FormulaC15H28Ac2O7
Molecular Weight774.38 g/mol
Exact Mass774.24
IUPAC Nameactinium;(2S)-2-[(3S)-4,5-dimethoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-ol
SMILESCOC1COC(C)[C@H](O[C@@H]2OC(CO)CC(O)C2C)C1OC.[Ac].[Ac]
InChIInChI=1S/C15H28O7.2Ac/c1-8-11(17)5-10(6-16)21-15(8)22-13-9(2)20-7-12(18-3)14(13)19-4;;/h8-17H,5-7H2,1-4H3;;/t8?,9?,10?,11?,12?,13-,14?,15-;;/m0../s1
InChIKeyUCVUCGFIJZNHBF-HCWPEUBYSA-N
XLogP-0.08
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500774.38
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-2-[(2S,3S,4S,5S)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
CID 167111903
actinium;[(6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxyoxan-2-yl]methyl sulfate;[(3R,6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methyl sulfate;bis((3R)-3-[(2S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid);(3R)-4,5-dimethoxy-2-methyloxan-3-ol;(2S)-2-[(3S)-4,5-dimethoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-ol;bis([(3R,6S)-6-[(3S)-4,5-dimethoxy-2-methyloxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methanol);[(2S)-2,4-dimethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate;bis((2S)-6-ethyl-2,4-dimethoxy-3-methyloxane);bis((2S)-6-(hydroxymethyl)-2,4-dimethoxyoxan-3-ol);6-(hydroxymethyl)-2,3-dimethyloxan-4-ol;bis((3R)-3-[(2S,5R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid)
CID 162247053
(2S,3S,4S,6R)-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 93090180
(3S,6S)-3,6-bis(hydroxymethyl)-2-methoxyoxan-4-ol
CID 143771593
(2R)-6-(hydroxymethyl)-4-methoxy-2-methyloxan-3-ol
CID 129171598
(2S,3S,4S,5S,6R)-5-[(2R,3S,4S,5S,6R)-5-[(2R,3S,4S,5S,6R)-5-[(2R,3S,4S,5S,6R)-5-[(2R,3S,4S,5S,6R)-5-[(2R,3S,4R,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 129120159
(2S,3S,4S,5S,6R)-2-[(2R,3S,4S,6S)-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 42631468
ethane;6-(hydroxymethyl)-3-methoxy-2-methyloxan-4-ol;methanethioic S-acid
CID 144720636
(2S,4S,5S)-5-methoxy-2,3,4-trimethyloxane
CID 163896846
(3R,4R,5S,6R)-5-[(3R,4R,5S,6R)-5-[(3R,4R,5S,6R)-5-[(3R,4R,5S,6R)-5-[(3R,4R,5S,6R)-5-[(3R,4R,5S,6R)-5-[(3R,4R,5S,6R)-5-[(3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol
CID 155298605
[(2S,3S,4S,5S)-4,5-dimethoxy-2-methyloxan-3-yl] acetate
CID 101103796
(2S,3R,4R,5S,6S)-6-[(3R,4S,5R)-2-hydroxy-3,5-dimethoxyoxan-4-yl]oxy-4,5-dimethoxy-2-methyloxan-3-ol
CID 91849807

Frequently Asked Questions

What is the IUPAC name of actinium;(2S)-2-[(3S)-4,5-dimethoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-ol?
The IUPAC name of actinium;(2S)-2-[(3S)-4,5-dimethoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-ol (CID 59932094) is actinium;(2S)-2-[(3S)-4,5-dimethoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-ol.
What is the SMILES notation for actinium;(2S)-2-[(3S)-4,5-dimethoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-ol?
The canonical SMILES for actinium;(2S)-2-[(3S)-4,5-dimethoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-ol is COC1COC(C)[C@H](O[C@@H]2OC(CO)CC(O)C2C)C1OC.[Ac].[Ac].
What is the InChIKey of actinium;(2S)-2-[(3S)-4,5-dimethoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-ol?
The InChIKey is UCVUCGFIJZNHBF-HCWPEUBYSA-N. The full InChI is InChI=1S/C15H28O7.2Ac/c1-8-11(17)5-10(6-16)21-15(8)22-13-9(2)20-7-12(18-3)14(13)19-4;;/h8-17H,5-7H2,1-4H3;;/t8?,9?,10?,11?,12?,13-,14?,15-;;/m0../s1.
What are the key properties of actinium;(2S)-2-[(3S)-4,5-dimethoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-ol?
actinium;(2S)-2-[(3S)-4,5-dimethoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-ol has a molecular weight of 774.38 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(2S)-2-[(3S)-4,5-dimethoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-ol is sourced from PubChem (CID 59932094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).