[(2S,3R)-2-(phenylmethoxymethyl)oxan-3-yl] N-octadecylcarbamate

C32H55NO4 — CID 54520508

IUPAC[(2S,3R)-2-(phenylmethoxymethyl)oxan-3-yl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)O[C@@H]1CCCO[C@H]1COCc1ccccc1
InChIInChI=1S/C32H55NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-33-32(34)37-30-24-21-26-36-31(30)28-35-27-29-22-18-17-19-23-29/h17-19,22-23,30-31H,2-16,20-21,24-28H2,1H3,(H,33,34)/t30-,31+/m1/s1
InChIKeyYPLXIRPCZMFZOJ-JSOSNVBQSA-N
MW517.80 g/mol
LogP8.74
Rot. Bonds22

About [(2S,3R)-2-(phenylmethoxymethyl)oxan-3-yl] N-octadecylcarbamate

[(2S,3R)-2-(phenylmethoxymethyl)oxan-3-yl] N-octadecylcarbamate (PubChem CID 54520508) has the molecular formula C32H55NO4 and a molecular weight of 517.80 g/mol. Its IUPAC name is [(2S,3R)-2-(phenylmethoxymethyl)oxan-3-yl] N-octadecylcarbamate.

Molecular Properties

Compound Name[(2S,3R)-2-(phenylmethoxymethyl)oxan-3-yl] N-octadecylcarbamate
PubChem CID54520508
Molecular FormulaC32H55NO4
Molecular Weight517.80 g/mol
Exact Mass517.41
IUPAC Name[(2S,3R)-2-(phenylmethoxymethyl)oxan-3-yl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)O[C@@H]1CCCO[C@H]1COCc1ccccc1
InChIInChI=1S/C32H55NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-33-32(34)37-30-24-21-26-36-31(30)28-35-27-29-22-18-17-19-23-29/h17-19,22-23,30-31H,2-16,20-21,24-28H2,1H3,(H,33,34)/t30-,31+/m1/s1
InChIKeyYPLXIRPCZMFZOJ-JSOSNVBQSA-N
XLogP8.74
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.80
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-hexadecoxy-2-(phenylmethoxymethyl)oxane
CID 22841014
(2S,3S)-3-hexadecylsulfanyl-2-(phenylmethoxymethyl)oxane
CID 22841015
(2R,3S,4R,5S)-N-hexyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carboxamide
CID 15371070
2-(phenylmethoxymethyl)oxane-3-thiol
CID 14206189
(2R,3S,4R)-N-octadecyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-carboxamide
CID 132534496
butyl N-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]carbamate
CID 156757449
methanesulfonate;[2-[[5-[4-(1,3-thiazol-3-ium-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate
CID 19871933
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
[(2S,3R)-3-[2-bromoethoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl N-octadecylcarbamate
CID 18637144
(3R,4aS,8aR)-3-[(2R,3S)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one
CID 11143306
benzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine
CID 175930994
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(phenylmethoxymethyl)oxan-3-yl] N-octadecylcarbamate?
The IUPAC name of [(2S,3R)-2-(phenylmethoxymethyl)oxan-3-yl] N-octadecylcarbamate (CID 54520508) is [(2S,3R)-2-(phenylmethoxymethyl)oxan-3-yl] N-octadecylcarbamate.
What is the SMILES notation for [(2S,3R)-2-(phenylmethoxymethyl)oxan-3-yl] N-octadecylcarbamate?
The canonical SMILES for [(2S,3R)-2-(phenylmethoxymethyl)oxan-3-yl] N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)O[C@@H]1CCCO[C@H]1COCc1ccccc1.
What is the InChIKey of [(2S,3R)-2-(phenylmethoxymethyl)oxan-3-yl] N-octadecylcarbamate?
The InChIKey is YPLXIRPCZMFZOJ-JSOSNVBQSA-N. The full InChI is InChI=1S/C32H55NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-33-32(34)37-30-24-21-26-36-31(30)28-35-27-29-22-18-17-19-23-29/h17-19,22-23,30-31H,2-16,20-21,24-28H2,1H3,(H,33,34)/t30-,31+/m1/s1.
What are the key properties of [(2S,3R)-2-(phenylmethoxymethyl)oxan-3-yl] N-octadecylcarbamate?
[(2S,3R)-2-(phenylmethoxymethyl)oxan-3-yl] N-octadecylcarbamate has a molecular weight of 517.80 g/mol, XLogP of 8.74, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(phenylmethoxymethyl)oxan-3-yl] N-octadecylcarbamate is sourced from PubChem (CID 54520508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).