(3,4,5-triacetyloxy-6-methylselanyloxan-2-yl)methyl acetate

C15H22O9Se — CID 85301719

IUPAC(3,4,5-triacetyloxy-6-methylselanyloxan-2-yl)methyl acetate
SMILESC[Se]C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H22O9Se/c1-7(16)20-6-11-12(21-8(2)17)13(22-9(3)18)14(23-10(4)19)15(24-11)25-5/h11-15H,6H2,1-5H3
InChIKeyJABNVMNBWDYFKR-UHFFFAOYSA-N
MW425.29 g/mol
LogP-0.18
Rot. Bonds6

About (3,4,5-triacetyloxy-6-methylselanyloxan-2-yl)methyl acetate

(3,4,5-triacetyloxy-6-methylselanyloxan-2-yl)methyl acetate (PubChem CID 85301719) has the molecular formula C15H22O9Se and a molecular weight of 425.29 g/mol. Its IUPAC name is (3,4,5-triacetyloxy-6-methylselanyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4,5-triacetyloxy-6-methylselanyloxan-2-yl)methyl acetate
PubChem CID85301719
Molecular FormulaC15H22O9Se
Molecular Weight425.29 g/mol
Exact Mass426.04
IUPAC Name(3,4,5-triacetyloxy-6-methylselanyloxan-2-yl)methyl acetate
SMILESC[Se]C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H22O9Se/c1-7(16)20-6-11-12(21-8(2)17)13(22-9(3)18)14(23-10(4)19)15(24-11)25-5/h11-15H,6H2,1-5H3
InChIKeyJABNVMNBWDYFKR-UHFFFAOYSA-N
XLogP-0.18
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 155816250
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544
[(2S,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 12047165
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(3S,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 90842487
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 11068499

Frequently Asked Questions

What is the IUPAC name of (3,4,5-triacetyloxy-6-methylselanyloxan-2-yl)methyl acetate?
The IUPAC name of (3,4,5-triacetyloxy-6-methylselanyloxan-2-yl)methyl acetate (CID 85301719) is (3,4,5-triacetyloxy-6-methylselanyloxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4,5-triacetyloxy-6-methylselanyloxan-2-yl)methyl acetate?
The canonical SMILES for (3,4,5-triacetyloxy-6-methylselanyloxan-2-yl)methyl acetate is C[Se]C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4,5-triacetyloxy-6-methylselanyloxan-2-yl)methyl acetate?
The InChIKey is JABNVMNBWDYFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O9Se/c1-7(16)20-6-11-12(21-8(2)17)13(22-9(3)18)14(23-10(4)19)15(24-11)25-5/h11-15H,6H2,1-5H3.
What are the key properties of (3,4,5-triacetyloxy-6-methylselanyloxan-2-yl)methyl acetate?
(3,4,5-triacetyloxy-6-methylselanyloxan-2-yl)methyl acetate has a molecular weight of 425.29 g/mol, XLogP of -0.18, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triacetyloxy-6-methylselanyloxan-2-yl)methyl acetate is sourced from PubChem (CID 85301719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).