[(2S,3S,4S,5R,6R)-2,3,4-triacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

C16H22O11 — CID 6455726

IUPAC[(2S,3S,4S,5R,6R)-2,3,4-triacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@]1(C(C)=O)O[C@H](CO)[C@@H](O)[C@@](O)(C(C)=O)[C@]1(OC(C)=O)C(C)=O
InChIInChI=1S/C16H22O11/c1-7(18)14(24)13(23)12(6-17)27-16(9(3)20,26-11(5)22)15(14,8(2)19)25-10(4)21/h12-13,17,23-24H,6H2,1-5H3/t12-,13-,14+,15-,16+/m1/s1
InChIKeyCROSTDAMOFQQPQ-LJIZCISZSA-N
MW390.34 g/mol
LogP-2.20
Rot. Bonds6

About [(2S,3S,4S,5R,6R)-2,3,4-triacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

[(2S,3S,4S,5R,6R)-2,3,4-triacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 6455726) has the molecular formula C16H22O11 and a molecular weight of 390.34 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-2,3,4-triacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-2,3,4-triacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID6455726
Molecular FormulaC16H22O11
Molecular Weight390.34 g/mol
Exact Mass390.12
IUPAC Name[(2S,3S,4S,5R,6R)-2,3,4-triacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@]1(C(C)=O)O[C@H](CO)[C@@H](O)[C@@](O)(C(C)=O)[C@]1(OC(C)=O)C(C)=O
InChIInChI=1S/C16H22O11/c1-7(18)14(24)13(23)12(6-17)27-16(9(3)20,26-11(5)22)15(14,8(2)19)25-10(4)21/h12-13,17,23-24H,6H2,1-5H3/t12-,13-,14+,15-,16+/m1/s1
InChIKeyCROSTDAMOFQQPQ-LJIZCISZSA-N
XLogP-2.20
TPSA173.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.34
LogP ≤ 5-2.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(2S,3S,4S,5R,6R)-2,3,4-triacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-2,3,4-triacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R,6R)-2,3,4-triacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (CID 6455726) is [(2S,3S,4S,5R,6R)-2,3,4-triacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-2,3,4-triacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-2,3,4-triacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)O[C@@]1(C(C)=O)O[C@H](CO)[C@@H](O)[C@@](O)(C(C)=O)[C@]1(OC(C)=O)C(C)=O.
What is the InChIKey of [(2S,3S,4S,5R,6R)-2,3,4-triacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The InChIKey is CROSTDAMOFQQPQ-LJIZCISZSA-N. The full InChI is InChI=1S/C16H22O11/c1-7(18)14(24)13(23)12(6-17)27-16(9(3)20,26-11(5)22)15(14,8(2)19)25-10(4)21/h12-13,17,23-24H,6H2,1-5H3/t12-,13-,14+,15-,16+/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-2,3,4-triacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
[(2S,3S,4S,5R,6R)-2,3,4-triacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 390.34 g/mol, XLogP of -2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-2,3,4-triacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 6455726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).