actinium;methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C10H18AcO5S — CID 20679571

IUPACactinium;methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)CC1CC(C(O)S)OC(C)(C)O1.[Ac]
InChIInChI=1S/C10H18O5S.Ac/c1-10(2)14-6(5-8(11)13-3)4-7(15-10)9(12)16;/h6-7,9,12,16H,4-5H2,1-3H3;
InChIKeyGXMREISXWRDPJZ-UHFFFAOYSA-N
MW477.32 g/mol
LogP0.71
Rot. Bonds3

About actinium;methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

actinium;methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 20679571) has the molecular formula C10H18AcO5S and a molecular weight of 477.32 g/mol. Its IUPAC name is actinium;methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nameactinium;methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID20679571
Molecular FormulaC10H18AcO5S
Molecular Weight477.32 g/mol
Exact Mass477.12
IUPAC Nameactinium;methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)CC1CC(C(O)S)OC(C)(C)O1.[Ac]
InChIInChI=1S/C10H18O5S.Ac/c1-10(2)14-6(5-8(11)13-3)4-7(15-10)9(12)16;/h6-7,9,12,16H,4-5H2,1-3H3;
InChIKeyGXMREISXWRDPJZ-UHFFFAOYSA-N
XLogP0.71
TPSA64.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl 2,4-dideoxy-3,5-O-(1-methylethylidene)-D-erythro-hexonate
CID 9816650
(5R)-5-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-oxohexanoic acid
CID 132282243
(3R,5R)-5-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyhexanoic acid
CID 132282388
isopropyl 2-[(4R,6S)-6-hydroxymethyl-2,2-dimethyl-1,3-dioxan4-yl}acetate
CID 67000050
Tert-butyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 15614600
Ethyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-YL]acetate
CID 56846281
Methyl (3s,5s)-5-hydroxy-3-(beta-d-glucopyranosyloxy)hexanoate
CID 14774600
methyl (3R,5R)-5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
CID 90825502
3-Hydroxy-5-(beta-d-glucopyranosyloxy)-hexanoic acid
CID 176548546
(5R)-5-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-oxohexanoate
CID 132282244
(3R,5R)-5-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyhexanoate
CID 132282389
methyl 5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
CID 5319679

Frequently Asked Questions

What is the IUPAC name of actinium;methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of actinium;methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 20679571) is actinium;methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for actinium;methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for actinium;methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is COC(=O)CC1CC(C(O)S)OC(C)(C)O1.[Ac].
What is the InChIKey of actinium;methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is GXMREISXWRDPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S.Ac/c1-10(2)14-6(5-8(11)13-3)4-7(15-10)9(12)16;/h6-7,9,12,16H,4-5H2,1-3H3;.
What are the key properties of actinium;methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
actinium;methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 477.32 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 20679571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).