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

C13H25NO6 — CID 163477548

IUPAC(1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1CC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C13H25NO6/c1-2-3-9(16)8(14)6-20-10-4-7(5-15)11(17)13(19)12(10)18/h2-3,7-13,15-19H,4-6,14H2,1H3/b3-2+/t7?,8-,9+,10+,11+,12?,13-/m0/s1
InChIKeyCBSYCJHWPFGHSB-VFTCRGSQSA-N
MW291.34 g/mol
LogP-2.27
Rot. Bonds6

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

(1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 163477548) has the molecular formula C13H25NO6 and a molecular weight of 291.34 g/mol. Its IUPAC name is (1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID163477548
Molecular FormulaC13H25NO6
Molecular Weight291.34 g/mol
Exact Mass291.17
IUPAC Name(1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1CC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C13H25NO6/c1-2-3-9(16)8(14)6-20-10-4-7(5-15)11(17)13(19)12(10)18/h2-3,7-13,15-19H,4-6,14H2,1H3/b3-2+/t7?,8-,9+,10+,11+,12?,13-/m0/s1
InChIKeyCBSYCJHWPFGHSB-VFTCRGSQSA-N
XLogP-2.27
TPSA136.40 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.34
LogP ≤ 5-2.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-Amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 21021659
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-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 162495776
trans-(1R,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 173987634

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 163477548) is (1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyhex-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-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is C/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-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is CBSYCJHWPFGHSB-VFTCRGSQSA-N. The full InChI is InChI=1S/C13H25NO6/c1-2-3-9(16)8(14)6-20-10-4-7(5-15)11(17)13(19)12(10)18/h2-3,7-13,15-19H,4-6,14H2,1H3/b3-2+/t7?,8-,9+,10+,11+,12?,13-/m0/s1.
What are the key properties of (1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 291.34 g/mol, XLogP of -2.27, 6 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-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 163477548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).