[(2S,3S,4R,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl] acetate

C16H26O12 — CID 91855323

About [(2S,3S,4R,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl] acetate

[(2S,3S,4R,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl] acetate (PubChem CID 91855323) has the molecular formula C16H26O12 and a molecular weight of 410.37 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl] acetate
• PubChem CID: 91855323
• Molecular Formula: C16H26O12
• Molecular Weight: 410.37 g/mol
• Exact Mass: 410.14
• IUPAC Name: [(2S,3S,4R,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C16H26O12/c1-5-9(20)13(25-6(2)18)14(26-7(3)19)16(24-5)28-12-10(21)8(4-17)27-15(23)11(12)22/h5,8-17,20-23H,4H2,1-3H3/t5-,8+,9-,10+,11+,12-,13+,14+,15?,16-/m0/s1
• InChIKey: RQZOTOWKFKKUOC-QMCVOWQTSA-N
• XLogP: -3.23
• TPSA: 181.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.37
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl] acetate?

The IUPAC name of [(2S,3S,4R,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl] acetate (CID 91855323) is [(2S,3S,4R,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl] acetate.

What is the SMILES notation for [(2S,3S,4R,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl] acetate?

The canonical SMILES for [(2S,3S,4R,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4R,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl] acetate?

The InChIKey is RQZOTOWKFKKUOC-QMCVOWQTSA-N. The full InChI is InChI=1S/C16H26O12/c1-5-9(20)13(25-6(2)18)14(26-7(3)19)16(24-5)28-12-10(21)8(4-17)27-15(23)11(12)22/h5,8-17,20-23H,4H2,1-3H3/t5-,8+,9-,10+,11+,12-,13+,14+,15?,16-/m0/s1.

What are the key properties of [(2S,3S,4R,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl] acetate?

[(2S,3S,4R,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl] acetate has a molecular weight of 410.37 g/mol, XLogP of -3.23, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl] acetate is sourced from PubChem (CID 91855323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).