1-[(3S,4R,5S,6R)-2-aminooxy-2-(2,3-dihydroxypropyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]undec-10-en-1-one

C20H37NO8 — CID 54285921

IUPAC1-[(3S,4R,5S,6R)-2-aminooxy-2-(2,3-dihydroxypropyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]undec-10-en-1-one
SMILESC=CCCCCCCCCC(=O)C1[C@@H](O)[C@H](O)[C@@H](CO)OC1(CC(O)CO)ON
InChIInChI=1S/C20H37NO8/c1-2-3-4-5-6-7-8-9-10-15(25)17-19(27)18(26)16(13-23)28-20(17,29-21)11-14(24)12-22/h2,14,16-19,22-24,26-27H,1,3-13,21H2/t14?,16-,17?,18-,19-,20?/m1/s1
InChIKeyRUCJHOLPASXQQV-DOKLLACTSA-N
MW419.52 g/mol
LogP-0.08
Rot. Bonds15

About 1-[(3S,4R,5S,6R)-2-aminooxy-2-(2,3-dihydroxypropyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]undec-10-en-1-one

1-[(3S,4R,5S,6R)-2-aminooxy-2-(2,3-dihydroxypropyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]undec-10-en-1-one (PubChem CID 54285921) has the molecular formula C20H37NO8 and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-[(3S,4R,5S,6R)-2-aminooxy-2-(2,3-dihydroxypropyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]undec-10-en-1-one.

Molecular Properties

Compound Name1-[(3S,4R,5S,6R)-2-aminooxy-2-(2,3-dihydroxypropyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]undec-10-en-1-one
PubChem CID54285921
Molecular FormulaC20H37NO8
Molecular Weight419.52 g/mol
Exact Mass419.25
IUPAC Name1-[(3S,4R,5S,6R)-2-aminooxy-2-(2,3-dihydroxypropyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]undec-10-en-1-one
SMILESC=CCCCCCCCCC(=O)C1[C@@H](O)[C@H](O)[C@@H](CO)OC1(CC(O)CO)ON
InChIInChI=1S/C20H37NO8/c1-2-3-4-5-6-7-8-9-10-15(25)17-19(27)18(26)16(13-23)28-20(17,29-21)11-14(24)12-22/h2,14,16-19,22-24,26-27H,1,3-13,21H2/t14?,16-,17?,18-,19-,20?/m1/s1
InChIKeyRUCJHOLPASXQQV-DOKLLACTSA-N
XLogP-0.08
TPSA162.70 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 5-0.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(3S,4R,5S,6R)-2-aminooxy-2-(2,3-dihydroxypropyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]undec-10-en-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R,5S,6R)-2-aminooxy-2-(2,3-dihydroxypropyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]undec-10-en-1-one?
The IUPAC name of 1-[(3S,4R,5S,6R)-2-aminooxy-2-(2,3-dihydroxypropyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]undec-10-en-1-one (CID 54285921) is 1-[(3S,4R,5S,6R)-2-aminooxy-2-(2,3-dihydroxypropyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]undec-10-en-1-one.
What is the SMILES notation for 1-[(3S,4R,5S,6R)-2-aminooxy-2-(2,3-dihydroxypropyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]undec-10-en-1-one?
The canonical SMILES for 1-[(3S,4R,5S,6R)-2-aminooxy-2-(2,3-dihydroxypropyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]undec-10-en-1-one is C=CCCCCCCCCC(=O)C1[C@@H](O)[C@H](O)[C@@H](CO)OC1(CC(O)CO)ON.
What is the InChIKey of 1-[(3S,4R,5S,6R)-2-aminooxy-2-(2,3-dihydroxypropyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]undec-10-en-1-one?
The InChIKey is RUCJHOLPASXQQV-DOKLLACTSA-N. The full InChI is InChI=1S/C20H37NO8/c1-2-3-4-5-6-7-8-9-10-15(25)17-19(27)18(26)16(13-23)28-20(17,29-21)11-14(24)12-22/h2,14,16-19,22-24,26-27H,1,3-13,21H2/t14?,16-,17?,18-,19-,20?/m1/s1.
What are the key properties of 1-[(3S,4R,5S,6R)-2-aminooxy-2-(2,3-dihydroxypropyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]undec-10-en-1-one?
1-[(3S,4R,5S,6R)-2-aminooxy-2-(2,3-dihydroxypropyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]undec-10-en-1-one has a molecular weight of 419.52 g/mol, XLogP of -0.08, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R,5S,6R)-2-aminooxy-2-(2,3-dihydroxypropyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]undec-10-en-1-one is sourced from PubChem (CID 54285921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).