(2S,3R,4S,5R,6R)-2-[3-(hex-1-enylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C15H29NO7 — CID 67749045

About (2S,3R,4S,5R,6R)-2-[3-(hex-1-enylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[3-(hex-1-enylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 67749045) has the molecular formula C15H29NO7 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[3-(hex-1-enylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[3-(hex-1-enylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 67749045
• Molecular Formula: C15H29NO7
• Molecular Weight: 335.40 g/mol
• Exact Mass: 335.19
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[3-(hex-1-enylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCC=CNCC(O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C15H29NO7/c1-2-3-4-5-6-16-7-10(18)9-22-15-14(21)13(20)12(19)11(8-17)23-15/h5-6,10-21H,2-4,7-9H2,1H3/t10?,11-,12+,13+,14-,15+/m1/s1
• InChIKey: CDSMONWJJZBHPT-KBYCQGODSA-N
• XLogP: -1.54
• TPSA: 131.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	335.40
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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,5R,6R)-2-[3-(hex-1-enylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[3-(hex-1-enylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 67749045) is (2S,3R,4S,5R,6R)-2-[3-(hex-1-enylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[3-(hex-1-enylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[3-(hex-1-enylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCC=CNCC(O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5R,6R)-2-[3-(hex-1-enylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is CDSMONWJJZBHPT-KBYCQGODSA-N. The full InChI is InChI=1S/C15H29NO7/c1-2-3-4-5-6-16-7-10(18)9-22-15-14(21)13(20)12(19)11(8-17)23-15/h5-6,10-21H,2-4,7-9H2,1H3/t10?,11-,12+,13+,14-,15+/m1/s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[3-(hex-1-enylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5R,6R)-2-[3-(hex-1-enylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 335.40 g/mol, XLogP of -1.54, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[3-(hex-1-enylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 67749045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).