[(2R,4R,5S)-2-[[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

C16H28O12 — CID 70862749

About [(2R,4R,5S)-2-[[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

[(2R,4R,5S)-2-[[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 70862749) has the molecular formula C16H28O12 and a molecular weight of 412.39 g/mol. Its IUPAC name is [(2R,4R,5S)-2-[[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,4R,5S)-2-[[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
• PubChem CID: 70862749
• Molecular Formula: C16H28O12
• Molecular Weight: 412.39 g/mol
• Exact Mass: 412.16
• IUPAC Name: [(2R,4R,5S)-2-[[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
• SMILES: CC(=O)OC1[C@@H](COC[C@]2(CO)O[C@H](CO)[C@H](O)C2O)OC(CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C16H28O12/c1-7(20)26-14-10(27-8(2-17)11(21)13(14)23)4-25-6-16(5-19)15(24)12(22)9(3-18)28-16/h8-15,17-19,21-24H,2-6H2,1H3/t8?,9-,10-,11-,12+,13-,14?,15?,16+/m1/s1
• InChIKey: JQCNLRDZEFCPJV-CWJAFZFYSA-N
• XLogP: -4.74
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	412.39
LogP ≤ 5	-4.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S)-2-[[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

The IUPAC name of [(2R,4R,5S)-2-[[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (CID 70862749) is [(2R,4R,5S)-2-[[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

What is the SMILES notation for [(2R,4R,5S)-2-[[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

The canonical SMILES for [(2R,4R,5S)-2-[[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)OC1[C@@H](COC[C@]2(CO)O[C@H](CO)[C@H](O)C2O)OC(CO)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,4R,5S)-2-[[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

The InChIKey is JQCNLRDZEFCPJV-CWJAFZFYSA-N. The full InChI is InChI=1S/C16H28O12/c1-7(20)26-14-10(27-8(2-17)11(21)13(14)23)4-25-6-16(5-19)15(24)12(22)9(3-18)28-16/h8-15,17-19,21-24H,2-6H2,1H3/t8?,9-,10-,11-,12+,13-,14?,15?,16+/m1/s1.

What are the key properties of [(2R,4R,5S)-2-[[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

[(2R,4R,5S)-2-[[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 412.39 g/mol, XLogP of -4.74, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5S)-2-[[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 70862749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).