[(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

C32H57N2O7PS — CID 10009378

IUPAC[(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
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)/t28-,29+,30+,31-/m0/s1
InChIKeyLFRMZWCTYMKCNL-KQFVITFDSA-N
MW644.86 g/mol
LogP7.32
Rot. Bonds26

About [(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

[(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 (PubChem CID 10009378) has the molecular formula C32H57N2O7PS and a molecular weight of 644.86 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10009378
Molecular FormulaC32H57N2O7PS
Molecular Weight644.86 g/mol
Exact Mass644.36
IUPAC Name[(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
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)/t28-,29+,30+,31-/m0/s1
InChIKeyLFRMZWCTYMKCNL-KQFVITFDSA-N
XLogP7.32
TPSA110.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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 [(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?
The InChIKey is LFRMZWCTYMKCNL-KQFVITFDSA-N. 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)/t28-,29+,30+,31-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 644.86 g/mol, XLogP of 7.32, 26 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10009378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).