[(2S,3R,4S,5R)-3-acetyloxy-5-[(4-methoxyphenyl)methoxy]-2-phenylselanyloxan-4-yl] acetate

C23H26O7Se — CID 10874673

IUPAC[(2S,3R,4S,5R)-3-acetyloxy-5-[(4-methoxyphenyl)methoxy]-2-phenylselanyloxan-4-yl] acetate
SMILESCOc1ccc(COC2CO[C@@H]([Se]c3ccccc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C23H26O7Se/c1-15(24)29-21-20(27-13-17-9-11-18(26-3)12-10-17)14-28-23(22(21)30-16(2)25)31-19-7-5-4-6-8-19/h4-12,20-23H,13-14H2,1-3H3/t20?,21-,22+,23-/m0/s1
InChIKeyNANBFKLHUSXGTG-GLCCWIKHSA-N
MW493.41 g/mol
LogP1.83
Rot. Bonds8

About [(2S,3R,4S,5R)-3-acetyloxy-5-[(4-methoxyphenyl)methoxy]-2-phenylselanyloxan-4-yl] acetate

[(2S,3R,4S,5R)-3-acetyloxy-5-[(4-methoxyphenyl)methoxy]-2-phenylselanyloxan-4-yl] acetate (PubChem CID 10874673) has the molecular formula C23H26O7Se and a molecular weight of 493.41 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-3-acetyloxy-5-[(4-methoxyphenyl)methoxy]-2-phenylselanyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-3-acetyloxy-5-[(4-methoxyphenyl)methoxy]-2-phenylselanyloxan-4-yl] acetate
PubChem CID10874673
Molecular FormulaC23H26O7Se
Molecular Weight493.41 g/mol
Exact Mass494.08
IUPAC Name[(2S,3R,4S,5R)-3-acetyloxy-5-[(4-methoxyphenyl)methoxy]-2-phenylselanyloxan-4-yl] acetate
SMILESCOc1ccc(COC2CO[C@@H]([Se]c3ccccc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C23H26O7Se/c1-15(24)29-21-20(27-13-17-9-11-18(26-3)12-10-17)14-28-23(22(21)30-16(2)25)31-19-7-5-4-6-8-19/h4-12,20-23H,13-14H2,1-3H3/t20?,21-,22+,23-/m0/s1
InChIKeyNANBFKLHUSXGTG-GLCCWIKHSA-N
XLogP1.83
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R)-3-acetyloxy-5-[(4-methoxyphenyl)methoxy]-2-phenylselanyloxan-4-yl] acetate with MolForge

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Related Compounds

[3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate
CID 162876511
[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
(2S,3S,4S,5R)-2-(2-hydroxyethoxy)-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-ol
CID 134874698
[(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate
CID 53243071
[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate
CID 169100342
[(2R,3S,4R,5S,6R)-4,5,6-tris(phenylmethoxy)-2-phenylsulfanyloxepan-3-yl] acetate
CID 11570600
[(3R)-3-phenylmethoxyoxolan-2-yl] acetate
CID 134857022
[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylselanyloxan-2-yl]methyl acetate
CID 16754803
[(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate
CID 10509650
(4,5-diacetyloxy-2-methyl-6-phenylselanyloxan-3-yl) acetate
CID 135078121
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
CID 10693172
(2S,4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxyoxan-4-ol
CID 10663083

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-3-acetyloxy-5-[(4-methoxyphenyl)methoxy]-2-phenylselanyloxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R)-3-acetyloxy-5-[(4-methoxyphenyl)methoxy]-2-phenylselanyloxan-4-yl] acetate (CID 10874673) is [(2S,3R,4S,5R)-3-acetyloxy-5-[(4-methoxyphenyl)methoxy]-2-phenylselanyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R)-3-acetyloxy-5-[(4-methoxyphenyl)methoxy]-2-phenylselanyloxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R)-3-acetyloxy-5-[(4-methoxyphenyl)methoxy]-2-phenylselanyloxan-4-yl] acetate is COc1ccc(COC2CO[C@@H]([Se]c3ccccc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(2S,3R,4S,5R)-3-acetyloxy-5-[(4-methoxyphenyl)methoxy]-2-phenylselanyloxan-4-yl] acetate?
The InChIKey is NANBFKLHUSXGTG-GLCCWIKHSA-N. The full InChI is InChI=1S/C23H26O7Se/c1-15(24)29-21-20(27-13-17-9-11-18(26-3)12-10-17)14-28-23(22(21)30-16(2)25)31-19-7-5-4-6-8-19/h4-12,20-23H,13-14H2,1-3H3/t20?,21-,22+,23-/m0/s1.
What are the key properties of [(2S,3R,4S,5R)-3-acetyloxy-5-[(4-methoxyphenyl)methoxy]-2-phenylselanyloxan-4-yl] acetate?
[(2S,3R,4S,5R)-3-acetyloxy-5-[(4-methoxyphenyl)methoxy]-2-phenylselanyloxan-4-yl] acetate has a molecular weight of 493.41 g/mol, XLogP of 1.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-3-acetyloxy-5-[(4-methoxyphenyl)methoxy]-2-phenylselanyloxan-4-yl] acetate is sourced from PubChem (CID 10874673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).