[(2S,3R)-2-[[5-(4-hydroxybutyl)-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate

C31H56N2O6 — CID 67870771

IUPAC[(2S,3R)-2-[[5-(4-hydroxybutyl)-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCNC(=O)O[C@@H]1CCCO[C@H]1COc1cc(CCCCO)on1
InChIInChI=1S/C31H56N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-32-31(35)38-28-21-19-24-36-29(28)26-37-30-25-27(39-33-30)20-16-18-23-34/h25,28-29,34H,2-24,26H2,1H3,(H,32,35)/t28-,29+/m1/s1
InChIKeyJDQQCTYIDGOQAS-WDYNHAJCSA-N
MW552.80 g/mol
LogP7.51
Rot. Bonds24

About [(2S,3R)-2-[[5-(4-hydroxybutyl)-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate

[(2S,3R)-2-[[5-(4-hydroxybutyl)-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate (PubChem CID 67870771) has the molecular formula C31H56N2O6 and a molecular weight of 552.80 g/mol. Its IUPAC name is [(2S,3R)-2-[[5-(4-hydroxybutyl)-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate.

Molecular Properties

Compound Name[(2S,3R)-2-[[5-(4-hydroxybutyl)-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate
PubChem CID67870771
Molecular FormulaC31H56N2O6
Molecular Weight552.80 g/mol
Exact Mass552.41
IUPAC Name[(2S,3R)-2-[[5-(4-hydroxybutyl)-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCNC(=O)O[C@@H]1CCCO[C@H]1COc1cc(CCCCO)on1
InChIInChI=1S/C31H56N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-32-31(35)38-28-21-19-24-36-29(28)26-37-30-25-27(39-33-30)20-16-18-23-34/h25,28-29,34H,2-24,26H2,1H3,(H,32,35)/t28-,29+/m1/s1
InChIKeyJDQQCTYIDGOQAS-WDYNHAJCSA-N
XLogP7.51
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3R)-2-[[5-(4-hydroxybutyl)-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate 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 [(2S,3R)-2-[[5-(4-hydroxybutyl)-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate?
The IUPAC name of [(2S,3R)-2-[[5-(4-hydroxybutyl)-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate (CID 67870771) is [(2S,3R)-2-[[5-(4-hydroxybutyl)-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate.
What is the SMILES notation for [(2S,3R)-2-[[5-(4-hydroxybutyl)-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate?
The canonical SMILES for [(2S,3R)-2-[[5-(4-hydroxybutyl)-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate is CCCCCCCCCCCCCCCCCNC(=O)O[C@@H]1CCCO[C@H]1COc1cc(CCCCO)on1.
What is the InChIKey of [(2S,3R)-2-[[5-(4-hydroxybutyl)-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate?
The InChIKey is JDQQCTYIDGOQAS-WDYNHAJCSA-N. The full InChI is InChI=1S/C31H56N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-32-31(35)38-28-21-19-24-36-29(28)26-37-30-25-27(39-33-30)20-16-18-23-34/h25,28-29,34H,2-24,26H2,1H3,(H,32,35)/t28-,29+/m1/s1.
What are the key properties of [(2S,3R)-2-[[5-(4-hydroxybutyl)-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate?
[(2S,3R)-2-[[5-(4-hydroxybutyl)-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate has a molecular weight of 552.80 g/mol, XLogP of 7.51, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[[5-(4-hydroxybutyl)-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate is sourced from PubChem (CID 67870771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).