[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] hydrogen carbonate

C13H22O13 — CID 67172434

About [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] hydrogen carbonate

[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] hydrogen carbonate (PubChem CID 67172434) has the molecular formula C13H22O13 and a molecular weight of 386.31 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] hydrogen carbonate
• PubChem CID: 67172434
• Molecular Formula: C13H22O13
• Molecular Weight: 386.31 g/mol
• Exact Mass: 386.11
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] hydrogen carbonate
• SMILES: O=C(O)O[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C13H22O13/c14-1-3-5(16)10(26-13(21)22)8(19)12(24-3)25-9-4(2-15)23-11(20)7(18)6(9)17/h3-12,14-20H,1-2H2,(H,21,22)/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12-/m1/s1
• InChIKey: IHIKLQHNMBZCLM-CXXXWQSESA-N
• XLogP: -4.69
• TPSA: 215.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	386.31
LogP ≤ 5	-4.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] hydrogen carbonate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] hydrogen carbonate (CID 67172434) is [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] hydrogen carbonate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] hydrogen carbonate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] hydrogen carbonate is O=C(O)O[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)O[C@H](CO)[C@H]1O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] hydrogen carbonate?

The InChIKey is IHIKLQHNMBZCLM-CXXXWQSESA-N. The full InChI is InChI=1S/C13H22O13/c14-1-3-5(16)10(26-13(21)22)8(19)12(24-3)25-9-4(2-15)23-11(20)7(18)6(9)17/h3-12,14-20H,1-2H2,(H,21,22)/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] hydrogen carbonate?

[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] hydrogen carbonate has a molecular weight of 386.31 g/mol, XLogP of -4.69, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] hydrogen carbonate is sourced from PubChem (CID 67172434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).