[(2S,5R)-5-(hydroxymethyl)-2,5-dimethyloxolan-2-yl]methyl N-octadecylcarbamate

C27H53NO4 — CID 14670278

IUPAC[(2S,5R)-5-(hydroxymethyl)-2,5-dimethyloxolan-2-yl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OC[C@]1(C)CC[C@](C)(CO)O1
InChIInChI=1S/C27H53NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-25(30)31-24-27(3)21-20-26(2,23-29)32-27/h29H,4-24H2,1-3H3,(H,28,30)/t26-,27+/m1/s1
InChIKeyPFXKIYXBNMFTBX-SXOMAYOGSA-N
MW455.72 g/mol
LogP7.29
Rot. Bonds20

About [(2S,5R)-5-(hydroxymethyl)-2,5-dimethyloxolan-2-yl]methyl N-octadecylcarbamate

[(2S,5R)-5-(hydroxymethyl)-2,5-dimethyloxolan-2-yl]methyl N-octadecylcarbamate (PubChem CID 14670278) has the molecular formula C27H53NO4 and a molecular weight of 455.72 g/mol. Its IUPAC name is [(2S,5R)-5-(hydroxymethyl)-2,5-dimethyloxolan-2-yl]methyl N-octadecylcarbamate.

Molecular Properties

Compound Name[(2S,5R)-5-(hydroxymethyl)-2,5-dimethyloxolan-2-yl]methyl N-octadecylcarbamate
PubChem CID14670278
Molecular FormulaC27H53NO4
Molecular Weight455.72 g/mol
Exact Mass455.40
IUPAC Name[(2S,5R)-5-(hydroxymethyl)-2,5-dimethyloxolan-2-yl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OC[C@]1(C)CC[C@](C)(CO)O1
InChIInChI=1S/C27H53NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-25(30)31-24-27(3)21-20-26(2,23-29)32-27/h29H,4-24H2,1-3H3,(H,28,30)/t26-,27+/m1/s1
InChIKeyPFXKIYXBNMFTBX-SXOMAYOGSA-N
XLogP7.29
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.72
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 54249400
[2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)acetate chloride
CID 70390426
ethyl N-pentylcarbamate;molecular hydrogen
CID 144707545
chloromethyl N-decylcarbamate
CID 177224854
2-hydroxyethyl N-heptylcarbamate
CID 124705283
undecyl N-octylcarbamate
CID 168918698
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149
azane;octyl N-octylcarbamate
CID 175531380

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(hydroxymethyl)-2,5-dimethyloxolan-2-yl]methyl N-octadecylcarbamate?
The IUPAC name of [(2S,5R)-5-(hydroxymethyl)-2,5-dimethyloxolan-2-yl]methyl N-octadecylcarbamate (CID 14670278) is [(2S,5R)-5-(hydroxymethyl)-2,5-dimethyloxolan-2-yl]methyl N-octadecylcarbamate.
What is the SMILES notation for [(2S,5R)-5-(hydroxymethyl)-2,5-dimethyloxolan-2-yl]methyl N-octadecylcarbamate?
The canonical SMILES for [(2S,5R)-5-(hydroxymethyl)-2,5-dimethyloxolan-2-yl]methyl N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OC[C@]1(C)CC[C@](C)(CO)O1.
What is the InChIKey of [(2S,5R)-5-(hydroxymethyl)-2,5-dimethyloxolan-2-yl]methyl N-octadecylcarbamate?
The InChIKey is PFXKIYXBNMFTBX-SXOMAYOGSA-N. The full InChI is InChI=1S/C27H53NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-25(30)31-24-27(3)21-20-26(2,23-29)32-27/h29H,4-24H2,1-3H3,(H,28,30)/t26-,27+/m1/s1.
What are the key properties of [(2S,5R)-5-(hydroxymethyl)-2,5-dimethyloxolan-2-yl]methyl N-octadecylcarbamate?
[(2S,5R)-5-(hydroxymethyl)-2,5-dimethyloxolan-2-yl]methyl N-octadecylcarbamate has a molecular weight of 455.72 g/mol, XLogP of 7.29, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(hydroxymethyl)-2,5-dimethyloxolan-2-yl]methyl N-octadecylcarbamate is sourced from PubChem (CID 14670278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).