[(2S,3S,4R,5S)-4,5,6-triacetyl-4,5,6-trihydroxy-2-methyloxan-3-yl] acetate

C14H20O9 — CID 155670778

IUPAC[(2S,3S,4R,5S)-4,5,6-triacetyl-4,5,6-trihydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)OC(O)(C(C)=O)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C14H20O9/c1-6-11(22-10(5)18)12(19,7(2)15)13(20,8(3)16)14(21,23-6)9(4)17/h6,11,19-21H,1-5H3/t6-,11-,12+,13+,14?/m0/s1
InChIKeyNMIVHEVXYRLACH-IKOZNORXSA-N
MW332.31 g/mol
LogP-1.75
Rot. Bonds4

About [(2S,3S,4R,5S)-4,5,6-triacetyl-4,5,6-trihydroxy-2-methyloxan-3-yl] acetate

[(2S,3S,4R,5S)-4,5,6-triacetyl-4,5,6-trihydroxy-2-methyloxan-3-yl] acetate (PubChem CID 155670778) has the molecular formula C14H20O9 and a molecular weight of 332.31 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-4,5,6-triacetyl-4,5,6-trihydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S)-4,5,6-triacetyl-4,5,6-trihydroxy-2-methyloxan-3-yl] acetate
PubChem CID155670778
Molecular FormulaC14H20O9
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name[(2S,3S,4R,5S)-4,5,6-triacetyl-4,5,6-trihydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)OC(O)(C(C)=O)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C14H20O9/c1-6-11(22-10(5)18)12(19,7(2)15)13(20,8(3)16)14(21,23-6)9(4)17/h6,11,19-21H,1-5H3/t6-,11-,12+,13+,14?/m0/s1
InChIKeyNMIVHEVXYRLACH-IKOZNORXSA-N
XLogP-1.75
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 5-1.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2S,3S,4R,5S)-4,5,6-triacetyl-4,5,6-trihydroxy-2-methyloxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S,3R,4S,5S)-4,5-diacetyl-2-(chloromethyl)-3,4,5-trihydroxyoxolan-3-yl]ethanone
CID 68561727
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromo-6-hydroxy-2-methyloxan-3-yl] acetate
CID 69341993
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-[[(2R,3R,4S,5S,6R)-3,4,5,6-tetraacetyl-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate
CID 67938751
[(2R,3S,4S,6R)-4-acetyloxy-5,5,6-trihydroxy-2-methyloxan-3-yl] acetate
CID 91125579
[(1S,3S,4S,5S,6S)-5-hydroxy-3,5-dimethyl-2,7-dioxabicyclo[4.1.0]heptan-4-yl] acetate
CID 101230085
[(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate
CID 92537479
[(1S,3S,4S,5R,6R)-5-acetyloxy-1,6-dihydroxy-3-methyl-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptan-4-yl] acetate
CID 67541347
[(3R,4S,5S)-2,3,4-triacetyl-2,4,5-trihydroxyoxan-3-yl] acetate
CID 54012993
[(2S,3R,4R)-4-acetyloxy-5,5-difluoro-6-hydroxy-2-methyloxan-3-yl] acetate
CID 11482550
[(2S,4S,5R)-5-hydroxy-2,4,6-trimethyloxan-3-yl] acetate
CID 167580238
[(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate
CID 101385511
1-[(3R,4R,5S,6R)-4,5-diacetyl-3,4,5-trihydroxy-6-methoxyoxan-3-yl]ethanone
CID 67770969

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S)-4,5,6-triacetyl-4,5,6-trihydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5S)-4,5,6-triacetyl-4,5,6-trihydroxy-2-methyloxan-3-yl] acetate (CID 155670778) is [(2S,3S,4R,5S)-4,5,6-triacetyl-4,5,6-trihydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5S)-4,5,6-triacetyl-4,5,6-trihydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5S)-4,5,6-triacetyl-4,5,6-trihydroxy-2-methyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](C)OC(O)(C(C)=O)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O.
What is the InChIKey of [(2S,3S,4R,5S)-4,5,6-triacetyl-4,5,6-trihydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is NMIVHEVXYRLACH-IKOZNORXSA-N. The full InChI is InChI=1S/C14H20O9/c1-6-11(22-10(5)18)12(19,7(2)15)13(20,8(3)16)14(21,23-6)9(4)17/h6,11,19-21H,1-5H3/t6-,11-,12+,13+,14?/m0/s1.
What are the key properties of [(2S,3S,4R,5S)-4,5,6-triacetyl-4,5,6-trihydroxy-2-methyloxan-3-yl] acetate?
[(2S,3S,4R,5S)-4,5,6-triacetyl-4,5,6-trihydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 332.31 g/mol, XLogP of -1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S)-4,5,6-triacetyl-4,5,6-trihydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 155670778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).