[(2R,3aS,6aS)-2-(hexoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate

C22H36NO6P — CID 10623026

IUPAC[(2R,3aS,6aS)-2-(hexoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate
SMILESCCCCCCOC[C@H]1C[C@]2(COP(=O)([O-])OCC[n+]3ccccc3)CCC[C@@H]2O1
InChIInChI=1S/C22H36NO6P/c1-2-3-4-8-15-26-18-20-17-22(11-9-10-21(22)29-20)19-28-30(24,25)27-16-14-23-12-6-5-7-13-23/h5-7,12-13,20-21H,2-4,8-11,14-19H2,1H3/t20-,21+,22+/m1/s1
InChIKeyAZHNLYPQHVMEHF-FSSWDIPSSA-N
MW441.51 g/mol
LogP3.40
Rot. Bonds14

About [(2R,3aS,6aS)-2-(hexoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate

[(2R,3aS,6aS)-2-(hexoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate (PubChem CID 10623026) has the molecular formula C22H36NO6P and a molecular weight of 441.51 g/mol. Its IUPAC name is [(2R,3aS,6aS)-2-(hexoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate.

Molecular Properties

Compound Name[(2R,3aS,6aS)-2-(hexoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate
PubChem CID10623026
Molecular FormulaC22H36NO6P
Molecular Weight441.51 g/mol
Exact Mass441.23
IUPAC Name[(2R,3aS,6aS)-2-(hexoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate
SMILESCCCCCCOC[C@H]1C[C@]2(COP(=O)([O-])OCC[n+]3ccccc3)CCC[C@@H]2O1
InChIInChI=1S/C22H36NO6P/c1-2-3-4-8-15-26-18-20-17-22(11-9-10-21(22)29-20)19-28-30(24,25)27-16-14-23-12-6-5-7-13-23/h5-7,12-13,20-21H,2-4,8-11,14-19H2,1H3/t20-,21+,22+/m1/s1
InChIKeyAZHNLYPQHVMEHF-FSSWDIPSSA-N
XLogP3.40
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [(2R,3aS,6aS)-2-(hexoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,6aS)-2-(hexoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate?
The IUPAC name of [(2R,3aS,6aS)-2-(hexoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate (CID 10623026) is [(2R,3aS,6aS)-2-(hexoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate.
What is the SMILES notation for [(2R,3aS,6aS)-2-(hexoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate?
The canonical SMILES for [(2R,3aS,6aS)-2-(hexoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate is CCCCCCOC[C@H]1C[C@]2(COP(=O)([O-])OCC[n+]3ccccc3)CCC[C@@H]2O1.
What is the InChIKey of [(2R,3aS,6aS)-2-(hexoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate?
The InChIKey is AZHNLYPQHVMEHF-FSSWDIPSSA-N. The full InChI is InChI=1S/C22H36NO6P/c1-2-3-4-8-15-26-18-20-17-22(11-9-10-21(22)29-20)19-28-30(24,25)27-16-14-23-12-6-5-7-13-23/h5-7,12-13,20-21H,2-4,8-11,14-19H2,1H3/t20-,21+,22+/m1/s1.
What are the key properties of [(2R,3aS,6aS)-2-(hexoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate?
[(2R,3aS,6aS)-2-(hexoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate has a molecular weight of 441.51 g/mol, XLogP of 3.40, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,6aS)-2-(hexoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate is sourced from PubChem (CID 10623026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).