1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]propan-2-one

C15H26O12 — CID 68669779

About 1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]propan-2-one

1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]propan-2-one (PubChem CID 68669779) has the molecular formula C15H26O12 and a molecular weight of 398.36 g/mol. Its IUPAC name is 1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]propan-2-one.

Molecular Properties

• Compound Name: 1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]propan-2-one
• PubChem CID: 68669779
• Molecular Formula: C15H26O12
• Molecular Weight: 398.36 g/mol
• Exact Mass: 398.14
• IUPAC Name: 1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]propan-2-one
• SMILES: CC(=O)COC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C15H26O12/c1-6(18)3-24-4-8-9(19)11(21)12(22)14(25-8)27-15(5-17)13(23)10(20)7(2-16)26-15/h7-14,16-17,19-23H,2-5H2,1H3/t7-,8-,9-,10-,11+,12-,13+,14-,15+/m1/s1
• InChIKey: AFBICBACZAEMPH-UEZCKYPQSA-N
• XLogP: -4.78
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	398.36
LogP ≤ 5	-4.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]propan-2-one?

The IUPAC name of 1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]propan-2-one (CID 68669779) is 1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]propan-2-one.

What is the SMILES notation for 1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]propan-2-one?

The canonical SMILES for 1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]propan-2-one is CC(=O)COC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]propan-2-one?

The InChIKey is AFBICBACZAEMPH-UEZCKYPQSA-N. The full InChI is InChI=1S/C15H26O12/c1-6(18)3-24-4-8-9(19)11(21)12(22)14(25-8)27-15(5-17)13(23)10(20)7(2-16)26-15/h7-14,16-17,19-23H,2-5H2,1H3/t7-,8-,9-,10-,11+,12-,13+,14-,15+/m1/s1.

What are the key properties of 1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]propan-2-one?

1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]propan-2-one has a molecular weight of 398.36 g/mol, XLogP of -4.78, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]propan-2-one is sourced from PubChem (CID 68669779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).