(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-butoxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H30O11 — CID 101220690

About (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-butoxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-butoxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101220690) has the molecular formula C16H30O11 and a molecular weight of 398.41 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-butoxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-butoxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 101220690
• Molecular Formula: C16H30O11
• Molecular Weight: 398.41 g/mol
• Exact Mass: 398.18
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-butoxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCO[C@@]1(CO)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C16H30O11/c1-2-3-4-25-16(7-18)14(23)11(20)9(27-16)6-24-15-13(22)12(21)10(19)8(5-17)26-15/h8-15,17-23H,2-7H2,1H3/t8-,9-,10-,11-,12+,13-,14+,15+,16+/m1/s1
• InChIKey: INKJBLYLCTUMLE-PSWNKMJPSA-N
• XLogP: -3.57
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	398.41
LogP ≤ 5	-3.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-butoxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-butoxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101220690) is (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-butoxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-butoxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-butoxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCO[C@@]1(CO)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-butoxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is INKJBLYLCTUMLE-PSWNKMJPSA-N. The full InChI is InChI=1S/C16H30O11/c1-2-3-4-25-16(7-18)14(23)11(20)9(27-16)6-24-15-13(22)12(21)10(19)8(5-17)26-15/h8-15,17-23H,2-7H2,1H3/t8-,9-,10-,11-,12+,13-,14+,15+,16+/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-butoxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-butoxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 398.41 g/mol, XLogP of -3.57, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-butoxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101220690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).