[(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate

C21H28O8 — CID 163495145

IUPAC[(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
SMILES[3H]c1ccc(O[C@@H]2OC(COC(C)=O)[C@@H](C)[C@H](C)C2OC(C)=O)c(COC(C)=O)c1
InChIInChI=1S/C21H28O8/c1-12-13(2)20(27-16(5)24)21(29-19(12)11-26-15(4)23)28-18-9-7-6-8-17(18)10-25-14(3)22/h6-9,12-13,19-21H,10-11H2,1-5H3/t12-,13-,19?,20?,21+/m0/s1/i6T
InChIKeyIIQGHRKSWRHOHG-SWFLNMTOSA-N
MW410.46 g/mol
LogP2.62
Rot. Bonds7

About [(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate

[(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate (PubChem CID 163495145) has the molecular formula C21H28O8 and a molecular weight of 410.46 g/mol. Its IUPAC name is [(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
PubChem CID163495145
Molecular FormulaC21H28O8
Molecular Weight410.46 g/mol
Exact Mass410.19
IUPAC Name[(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
SMILES[3H]c1ccc(O[C@@H]2OC(COC(C)=O)[C@@H](C)[C@H](C)C2OC(C)=O)c(COC(C)=O)c1
InChIInChI=1S/C21H28O8/c1-12-13(2)20(27-16(5)24)21(29-19(12)11-26-15(4)23)28-18-9-7-6-8-17(18)10-25-14(3)22/h6-9,12-13,19-21H,10-11H2,1-5H3/t12-,13-,19?,20?,21+/m0/s1/i6T
InChIKeyIIQGHRKSWRHOHG-SWFLNMTOSA-N
XLogP2.62
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 163689508
[(3S,4S,6S)-5-acetyloxy-6-(2-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182074
[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-(2,3-dihydroxyphenoxy)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate
CID 58275190
[(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182084
[4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate
CID 569209
[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate
CID 101278650
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 132938749
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 166998011
[(2S,3S,4S,5R,6S)-6-(2,3-dihydroxyphenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 58275202

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate (CID 163495145) is [(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate is [3H]c1ccc(O[C@@H]2OC(COC(C)=O)[C@@H](C)[C@H](C)C2OC(C)=O)c(COC(C)=O)c1.
What is the InChIKey of [(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate?
The InChIKey is IIQGHRKSWRHOHG-SWFLNMTOSA-N. The full InChI is InChI=1S/C21H28O8/c1-12-13(2)20(27-16(5)24)21(29-19(12)11-26-15(4)23)28-18-9-7-6-8-17(18)10-25-14(3)22/h6-9,12-13,19-21H,10-11H2,1-5H3/t12-,13-,19?,20?,21+/m0/s1/i6T.
What are the key properties of [(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate?
[(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate has a molecular weight of 410.46 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 163495145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).