[(1R,2R,3S,4S)-3-[[hydroxy-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphoryl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-octadecylcarbamate

C32H58N2O7PS+ — CID 10009379

IUPAC[(1R,2R,3S,4S)-3-[[hydroxy-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphoryl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1[C@@H](COP(=O)(O)OCC[n+]2ccsc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C32H57N2O7PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-32(35)38-25-28-29(31-19-18-30(28)41-31)26-40-42(36,37)39-23-21-34-22-24-43-27-34/h22,24,27-31H,2-21,23,25-26H2,1H3,(H-,33,35,36,37)/p+1/t28-,29+,30+,31-/m0/s1
InChIKeyLFRMZWCTYMKCNL-KQFVITFDSA-O
MW645.86 g/mol
LogP7.95
Rot. Bonds26

About [(1R,2R,3S,4S)-3-[[hydroxy-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphoryl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-octadecylcarbamate

[(1R,2R,3S,4S)-3-[[hydroxy-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphoryl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-octadecylcarbamate (PubChem CID 10009379) has the molecular formula C32H58N2O7PS+ and a molecular weight of 645.86 g/mol. Its IUPAC name is [(1R,2R,3S,4S)-3-[[hydroxy-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphoryl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-octadecylcarbamate.

Molecular Properties

Compound Name[(1R,2R,3S,4S)-3-[[hydroxy-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphoryl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-octadecylcarbamate
PubChem CID10009379
Molecular FormulaC32H58N2O7PS+
Molecular Weight645.86 g/mol
Exact Mass645.37
IUPAC Name[(1R,2R,3S,4S)-3-[[hydroxy-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphoryl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1[C@@H](COP(=O)(O)OCC[n+]2ccsc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C32H57N2O7PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-32(35)38-25-28-29(31-19-18-30(28)41-31)26-40-42(36,37)39-23-21-34-22-24-43-27-34/h22,24,27-31H,2-21,23,25-26H2,1H3,(H-,33,35,36,37)/p+1/t28-,29+,30+,31-/m0/s1
InChIKeyLFRMZWCTYMKCNL-KQFVITFDSA-O
XLogP7.95
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.86
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,3R,4R)-3-(octadecylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate
CID 10009378
(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl hydrogen phosphate
CID 14992316
4-methylbenzenesulfonate;[4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate
CID 14785903
oxiran-2-ylmethyl N-decylcarbamate
CID 102421283
[(2S,3R)-3-[2-bromoethoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl N-octadecylcarbamate
CID 18637144
N-di(tetradecoxy)phosphoryl-2-(1,3-thiazol-3-ium-3-yl)ethanamine
CID 10101449
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
[4-(hydroxymethyl)oxetan-2-yl]methyl N-octadecylcarbamate
CID 21463379
(3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate
CID 10256928
2-(4-carbamoylpyridin-1-ium-1-yl)ethyl 3-(tridecylcarbamoyloxy)propyl phosphate
CID 70468686
benzyl N-[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octoxypropoxy]octyl]carbamate
CID 102007257
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate
CID 98140406

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S)-3-[[hydroxy-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphoryl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-octadecylcarbamate?
The IUPAC name of [(1R,2R,3S,4S)-3-[[hydroxy-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphoryl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-octadecylcarbamate (CID 10009379) is [(1R,2R,3S,4S)-3-[[hydroxy-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphoryl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-octadecylcarbamate.
What is the SMILES notation for [(1R,2R,3S,4S)-3-[[hydroxy-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphoryl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-octadecylcarbamate?
The canonical SMILES for [(1R,2R,3S,4S)-3-[[hydroxy-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphoryl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1[C@@H](COP(=O)(O)OCC[n+]2ccsc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of [(1R,2R,3S,4S)-3-[[hydroxy-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphoryl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-octadecylcarbamate?
The InChIKey is LFRMZWCTYMKCNL-KQFVITFDSA-O. The full InChI is InChI=1S/C32H57N2O7PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-32(35)38-25-28-29(31-19-18-30(28)41-31)26-40-42(36,37)39-23-21-34-22-24-43-27-34/h22,24,27-31H,2-21,23,25-26H2,1H3,(H-,33,35,36,37)/p+1/t28-,29+,30+,31-/m0/s1.
What are the key properties of [(1R,2R,3S,4S)-3-[[hydroxy-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphoryl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-octadecylcarbamate?
[(1R,2R,3S,4S)-3-[[hydroxy-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphoryl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-octadecylcarbamate has a molecular weight of 645.86 g/mol, XLogP of 7.95, 26 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S)-3-[[hydroxy-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphoryl]oxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-octadecylcarbamate is sourced from PubChem (CID 10009379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).