(1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

C25H49NO6 — CID 162495776

IUPAC(1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1CC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C25H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)20(26)18-32-22-16-19(17-27)23(29)25(31)24(22)30/h14-15,19-25,27-31H,2-13,16-18,26H2,1H3/b15-14+/t19?,20-,21+,22+,23+,24?,25-/m0/s1
InChIKeyRYNGBDFSPIEOLE-MFTRQIPXSA-N
MW459.67 g/mol
LogP2.41
Rot. Bonds18

About (1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

(1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 162495776) has the molecular formula C25H49NO6 and a molecular weight of 459.67 g/mol. Its IUPAC name is (1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID162495776
Molecular FormulaC25H49NO6
Molecular Weight459.67 g/mol
Exact Mass459.36
IUPAC Name(1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1CC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C25H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)20(26)18-32-22-16-19(17-27)23(29)25(31)24(22)30/h14-15,19-25,27-31H,2-13,16-18,26H2,1H3/b15-14+/t19?,20-,21+,22+,23+,24?,25-/m0/s1
InChIKeyRYNGBDFSPIEOLE-MFTRQIPXSA-N
XLogP2.41
TPSA136.40 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.67
LogP ≤ 52.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 59119159
4-[4-[4-[(E,2S,3R)-2-amino-3-hydroxydec-4-enoxy]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 59197647
4-[4-[4-[(2S,3R)-2-amino-3-hydroxydec-4-enoxy]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 91438309
(1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 163477548
trans-(1R,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 173987634
(3R,4R,5S,6R)-2-[(E,16R,17S)-9,9,10,10,11,11,12,12,13,13,14,15,16,17,18,18-hexadecadeuterio-17-(dideuterioamino)-16,18-dihydroxyoctadec-14-en-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 176017072

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 162495776) is (1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1CC(CO)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is RYNGBDFSPIEOLE-MFTRQIPXSA-N. The full InChI is InChI=1S/C25H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)20(26)18-32-22-16-19(17-27)23(29)25(31)24(22)30/h14-15,19-25,27-31H,2-13,16-18,26H2,1H3/b15-14+/t19?,20-,21+,22+,23+,24?,25-/m0/s1.
What are the key properties of (1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 459.67 g/mol, XLogP of 2.41, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 162495776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).