[(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate

C14H20O10 — CID 91082110

IUPAC[(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1(O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O10/c1-7(15)20-6-14(19)13(24-10(4)18)12(23-9(3)17)11(5-21-14)22-8(2)16/h11-13,19H,5-6H2,1-4H3/t11-,12-,13+,14?/m1/s1
InChIKeyRNYYDTIQDTUDOI-HABKJSAYSA-N
MW348.30 g/mol
LogP-0.94
Rot. Bonds5

About [(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate

[(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate (PubChem CID 91082110) has the molecular formula C14H20O10 and a molecular weight of 348.30 g/mol. Its IUPAC name is [(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate
PubChem CID91082110
Molecular FormulaC14H20O10
Molecular Weight348.30 g/mol
Exact Mass348.11
IUPAC Name[(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1(O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O10/c1-7(15)20-6-14(19)13(24-10(4)18)12(23-9(3)17)11(5-21-14)22-8(2)16/h11-13,19H,5-6H2,1-4H3/t11-,12-,13+,14?/m1/s1
InChIKeyRNYYDTIQDTUDOI-HABKJSAYSA-N
XLogP-0.94
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-6-(trityloxymethyl)oxan-3-yl] acetate
CID 171126987
[(2S,3S,4R,5R)-3,4,5-triacetyloxy-2-phenylsulfanyloxan-2-yl]methyl acetate
CID 23247648
[(2R,3S,4S)-3,4-diacetyloxy-2-(fluoromethyl)oxolan-2-yl]methyl acetate
CID 134366275
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-cyano-6-fluorooxan-3-yl] acetate
CID 100916550
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1-bromo-2-oxopropyl)-6-hydroxyoxan-3-yl] acetate
CID 88773161
[(2R)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 70902422
methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate
CID 134870060
[(3R,4R,5S,6R)-6-acetamido-4,5-diacetyloxy-6-cyanooxan-3-yl] acetate
CID 100964098
[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate
CID 90402087
[(1S,2S,3R,4S,5S)-2-acetamido-3,4,5-triacetyloxy-1-hydroxycyclopentyl]methyl acetate
CID 10362888
[(1R,2R,3S,4R,5S)-2-acetamido-3,4,5-triacetyloxy-1-hydroxycyclopentyl]methyl acetate
CID 10318137
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethyl)-6-hydroxyoxan-2-yl]methyl acetate
CID 70529003

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate (CID 91082110) is [(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate is CC(=O)OCC1(O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate?
The InChIKey is RNYYDTIQDTUDOI-HABKJSAYSA-N. The full InChI is InChI=1S/C14H20O10/c1-7(15)20-6-14(19)13(24-10(4)18)12(23-9(3)17)11(5-21-14)22-8(2)16/h11-13,19H,5-6H2,1-4H3/t11-,12-,13+,14?/m1/s1.
What are the key properties of [(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate?
[(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 348.30 g/mol, XLogP of -0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 91082110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).