[(2R,3R,4S,5R,6S)-5-acetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate

C24H40O14Si — CID 10745806

IUPAC[(2R,3R,4S,5R,6S)-5-acetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](OCC[Si](C)(C)C)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H40O14Si/c1-12(25)32-10-16-18(29)19(30)21(35-14(3)27)24(37-16)38-17-11-33-23(31-8-9-39(5,6)7)22(36-15(4)28)20(17)34-13(2)26/h16-24,29-30H,8-11H2,1-7H3/t16-,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1
InChIKeyRRIYKTFEHDWCEQ-VENQHLRYSA-N
MW580.66 g/mol
LogP-0.11
Rot. Bonds11

About [(2R,3R,4S,5R,6S)-5-acetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-5-acetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate (PubChem CID 10745806) has the molecular formula C24H40O14Si and a molecular weight of 580.66 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-5-acetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-5-acetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate
PubChem CID10745806
Molecular FormulaC24H40O14Si
Molecular Weight580.66 g/mol
Exact Mass580.22
IUPAC Name[(2R,3R,4S,5R,6S)-5-acetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](OCC[Si](C)(C)C)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H40O14Si/c1-12(25)32-10-16-18(29)19(30)21(35-14(3)27)24(37-16)38-17-11-33-23(31-8-9-39(5,6)7)22(36-15(4)28)20(17)34-13(2)26/h16-24,29-30H,8-11H2,1-7H3/t16-,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1
InChIKeyRRIYKTFEHDWCEQ-VENQHLRYSA-N
XLogP-0.11
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-5-acetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate
CID 101206625
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-amino-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate
CID 10894766
[(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate
CID 91858455
[(2R,3S,4S,5R,6R)-6-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 101354539
[6-[5-acetyloxy-4-hydroxy-2-(2-methylpropoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 118603906
[(3R,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121290489
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(3R,4S,5R,6R)-5-benzoyloxy-4,6-bis(2-trimethylsilylethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 87776568
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-trimethylsilylbutoxy)oxan-2-yl]methyl acetate
CID 10552566
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 72713221
[(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate
CID 134878488
[5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate
CID 118074537
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-4,5-diacetyloxy-2-methoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 10962895

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-5-acetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-5-acetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate (CID 10745806) is [(2R,3R,4S,5R,6S)-5-acetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-5-acetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-5-acetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](OCC[Si](C)(C)C)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-5-acetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate?
The InChIKey is RRIYKTFEHDWCEQ-VENQHLRYSA-N. The full InChI is InChI=1S/C24H40O14Si/c1-12(25)32-10-16-18(29)19(30)21(35-14(3)27)24(37-16)38-17-11-33-23(31-8-9-39(5,6)7)22(36-15(4)28)20(17)34-13(2)26/h16-24,29-30H,8-11H2,1-7H3/t16-,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-5-acetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-5-acetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate has a molecular weight of 580.66 g/mol, XLogP of -0.11, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-5-acetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10745806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).