(E)-3-[(E)-3-aminoprop-2-enoxy]prop-1-en-1-amine;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C18H34N2O12 — CID 67841046

About (E)-3-[(E)-3-aminoprop-2-enoxy]prop-1-en-1-amine;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(E)-3-[(E)-3-aminoprop-2-enoxy]prop-1-en-1-amine;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 67841046) has the molecular formula C18H34N2O12 and a molecular weight of 470.47 g/mol. Its IUPAC name is (E)-3-[(E)-3-aminoprop-2-enoxy]prop-1-en-1-amine;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (E)-3-[(E)-3-aminoprop-2-enoxy]prop-1-en-1-amine;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 67841046
• Molecular Formula: C18H34N2O12
• Molecular Weight: 470.47 g/mol
• Exact Mass: 470.21
• IUPAC Name: (E)-3-[(E)-3-aminoprop-2-enoxy]prop-1-en-1-amine;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: N/C=C/COC/C=C/N.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C12H22O11.C6H12N2O/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;7-3-1-5-9-6-2-4-8/h4-11,13-20H,1-3H2;1-4H,5-8H2/b;3-1+,4-2+/t4-,5-,6-,7-,8+,9-,10+,11-,12+;/m1./s1
• InChIKey: QSZGEQQZNQSZNR-OWSXHGGPSA-N
• XLogP: -5.45
• TPSA: 250.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	470.47
LogP ≤ 5	-5.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(E)-3-aminoprop-2-enoxy]prop-1-en-1-amine;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (E)-3-[(E)-3-aminoprop-2-enoxy]prop-1-en-1-amine;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 67841046) is (E)-3-[(E)-3-aminoprop-2-enoxy]prop-1-en-1-amine;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (E)-3-[(E)-3-aminoprop-2-enoxy]prop-1-en-1-amine;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (E)-3-[(E)-3-aminoprop-2-enoxy]prop-1-en-1-amine;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is N/C=C/COC/C=C/N.OC[C@H]1O[C@@](CO)(O[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 (E)-3-[(E)-3-aminoprop-2-enoxy]prop-1-en-1-amine;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is QSZGEQQZNQSZNR-OWSXHGGPSA-N. The full InChI is InChI=1S/C12H22O11.C6H12N2O/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;7-3-1-5-9-6-2-4-8/h4-11,13-20H,1-3H2;1-4H,5-8H2/b;3-1+,4-2+/t4-,5-,6-,7-,8+,9-,10+,11-,12+;/m1./s1.

What are the key properties of (E)-3-[(E)-3-aminoprop-2-enoxy]prop-1-en-1-amine;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(E)-3-[(E)-3-aminoprop-2-enoxy]prop-1-en-1-amine;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 470.47 g/mol, XLogP of -5.45, 9 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(E)-3-aminoprop-2-enoxy]prop-1-en-1-amine;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 67841046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).