oxan-2-yl N-[(2R)-2-(hydroxymethyl)heptadecyl]carbamate

C24H47NO4 — CID 57182728

IUPACoxan-2-yl N-[(2R)-2-(hydroxymethyl)heptadecyl]carbamate
SMILESCCCCCCCCCCCCCCC[C@@H](CO)CNC(=O)OC1CCCCO1
InChIInChI=1S/C24H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(21-26)20-25-24(27)29-23-18-15-16-19-28-23/h22-23,26H,2-21H2,1H3,(H,25,27)/t22-,23?/m1/s1
InChIKeyAQXNXKVRUTWIHS-WTQRLHSKSA-N
MW413.64 g/mol
LogP6.33
Rot. Bonds18

About oxan-2-yl N-[(2R)-2-(hydroxymethyl)heptadecyl]carbamate

oxan-2-yl N-[(2R)-2-(hydroxymethyl)heptadecyl]carbamate (PubChem CID 57182728) has the molecular formula C24H47NO4 and a molecular weight of 413.64 g/mol. Its IUPAC name is oxan-2-yl N-[(2R)-2-(hydroxymethyl)heptadecyl]carbamate.

Molecular Properties

Compound Nameoxan-2-yl N-[(2R)-2-(hydroxymethyl)heptadecyl]carbamate
PubChem CID57182728
Molecular FormulaC24H47NO4
Molecular Weight413.64 g/mol
Exact Mass413.35
IUPAC Nameoxan-2-yl N-[(2R)-2-(hydroxymethyl)heptadecyl]carbamate
SMILESCCCCCCCCCCCCCCC[C@@H](CO)CNC(=O)OC1CCCCO1
InChIInChI=1S/C24H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(21-26)20-25-24(27)29-23-18-15-16-19-28-23/h22-23,26H,2-21H2,1H3,(H,25,27)/t22-,23?/m1/s1
InChIKeyAQXNXKVRUTWIHS-WTQRLHSKSA-N
XLogP6.33
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.64
LogP ≤ 56.33
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

oxan-2-yl octanoate
CID 23405562
(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
CID 101131263
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
(5R)-7-octyl-1-[(2R)-oxan-2-yl]oxypentadecan-5-ol
CID 125494842
(5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid
CID 67855716
oxolan-2-yl 2-hexadecyl-3,4-dioxoicosanoate
CID 139647454
tert-butyl N-[2-(hydroxymethyl)-4-(oxolan-2-yl)butyl]carbamate
CID 106508968
2-[(15S)-15-methylpentacosoxy]oxane
CID 71379039
oxan-2-yl 2-tert-butylpentanoate
CID 123458101
6-[4-(oxan-2-yloxy)butylamino]hexyl 2-hexyldecanoate
CID 171652278
oxan-2-yl butanoate
CID 14932559
[4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066827

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl N-[(2R)-2-(hydroxymethyl)heptadecyl]carbamate?
The IUPAC name of oxan-2-yl N-[(2R)-2-(hydroxymethyl)heptadecyl]carbamate (CID 57182728) is oxan-2-yl N-[(2R)-2-(hydroxymethyl)heptadecyl]carbamate.
What is the SMILES notation for oxan-2-yl N-[(2R)-2-(hydroxymethyl)heptadecyl]carbamate?
The canonical SMILES for oxan-2-yl N-[(2R)-2-(hydroxymethyl)heptadecyl]carbamate is CCCCCCCCCCCCCCC[C@@H](CO)CNC(=O)OC1CCCCO1.
What is the InChIKey of oxan-2-yl N-[(2R)-2-(hydroxymethyl)heptadecyl]carbamate?
The InChIKey is AQXNXKVRUTWIHS-WTQRLHSKSA-N. The full InChI is InChI=1S/C24H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(21-26)20-25-24(27)29-23-18-15-16-19-28-23/h22-23,26H,2-21H2,1H3,(H,25,27)/t22-,23?/m1/s1.
What are the key properties of oxan-2-yl N-[(2R)-2-(hydroxymethyl)heptadecyl]carbamate?
oxan-2-yl N-[(2R)-2-(hydroxymethyl)heptadecyl]carbamate has a molecular weight of 413.64 g/mol, XLogP of 6.33, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl N-[(2R)-2-(hydroxymethyl)heptadecyl]carbamate is sourced from PubChem (CID 57182728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).