N-octyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide

C17H31NO6 — CID 10521450

IUPACN-octyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide
SMILESC=CC(=O)N(CCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H31NO6/c1-3-5-6-7-8-9-10-18(13(20)4-2)17-16(23)15(22)14(21)12(11-19)24-17/h4,12,14-17,19,21-23H,2-3,5-11H2,1H3/t12-,14-,15+,16-,17-/m1/s1
InChIKeyZPFTWPWASUUZPU-USACIQFYSA-N
MW345.44 g/mol
LogP0.16
Rot. Bonds10

About N-octyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide

N-octyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide (PubChem CID 10521450) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is N-octyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-octyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide
PubChem CID10521450
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC NameN-octyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide
SMILESC=CC(=O)N(CCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H31NO6/c1-3-5-6-7-8-9-10-18(13(20)4-2)17-16(23)15(22)14(21)12(11-19)24-17/h4,12,14-17,19,21-23H,2-3,5-11H2,1H3/t12-,14-,15+,16-,17-/m1/s1
InChIKeyZPFTWPWASUUZPU-USACIQFYSA-N
XLogP0.16
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-octyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide 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 N-octyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide?
The IUPAC name of N-octyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide (CID 10521450) is N-octyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide.
What is the SMILES notation for N-octyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide?
The canonical SMILES for N-octyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide is C=CC(=O)N(CCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of N-octyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide?
The InChIKey is ZPFTWPWASUUZPU-USACIQFYSA-N. The full InChI is InChI=1S/C17H31NO6/c1-3-5-6-7-8-9-10-18(13(20)4-2)17-16(23)15(22)14(21)12(11-19)24-17/h4,12,14-17,19,21-23H,2-3,5-11H2,1H3/t12-,14-,15+,16-,17-/m1/s1.
What are the key properties of N-octyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide?
N-octyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide has a molecular weight of 345.44 g/mol, XLogP of 0.16, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide is sourced from PubChem (CID 10521450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).