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

C17H26NO6P — CID 10361851

IUPAC[(2S,3aS,6aS)-2-(methoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate
SMILESCOC[C@@H]1C[C@]2(COP(=O)([O-])OCC[n+]3ccccc3)CCC[C@@H]2O1
InChIInChI=1S/C17H26NO6P/c1-21-13-15-12-17(7-5-6-16(17)24-15)14-23-25(19,20)22-11-10-18-8-3-2-4-9-18/h2-4,8-9,15-16H,5-7,10-14H2,1H3/t15-,16-,17-/m0/s1
InChIKeyFDGPRHKEAWXYLM-ULQDDVLXSA-N
MW371.37 g/mol
LogP1.45
Rot. Bonds9

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

[(2S,3aS,6aS)-2-(methoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate (PubChem CID 10361851) has the molecular formula C17H26NO6P and a molecular weight of 371.37 g/mol. Its IUPAC name is [(2S,3aS,6aS)-2-(methoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate.

Molecular Properties

Compound Name[(2S,3aS,6aS)-2-(methoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate
PubChem CID10361851
Molecular FormulaC17H26NO6P
Molecular Weight371.37 g/mol
Exact Mass371.15
IUPAC Name[(2S,3aS,6aS)-2-(methoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate
SMILESCOC[C@@H]1C[C@]2(COP(=O)([O-])OCC[n+]3ccccc3)CCC[C@@H]2O1
InChIInChI=1S/C17H26NO6P/c1-21-13-15-12-17(7-5-6-16(17)24-15)14-23-25(19,20)22-11-10-18-8-3-2-4-9-18/h2-4,8-9,15-16H,5-7,10-14H2,1H3/t15-,16-,17-/m0/s1
InChIKeyFDGPRHKEAWXYLM-ULQDDVLXSA-N
XLogP1.45
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3aS,6aS)-2-(methoxymethyl)-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 [(2S,3aS,6aS)-2-(methoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate?
The IUPAC name of [(2S,3aS,6aS)-2-(methoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate (CID 10361851) is [(2S,3aS,6aS)-2-(methoxymethyl)-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 [(2S,3aS,6aS)-2-(methoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate?
The canonical SMILES for [(2S,3aS,6aS)-2-(methoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate is COC[C@@H]1C[C@]2(COP(=O)([O-])OCC[n+]3ccccc3)CCC[C@@H]2O1.
What is the InChIKey of [(2S,3aS,6aS)-2-(methoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate?
The InChIKey is FDGPRHKEAWXYLM-ULQDDVLXSA-N. The full InChI is InChI=1S/C17H26NO6P/c1-21-13-15-12-17(7-5-6-16(17)24-15)14-23-25(19,20)22-11-10-18-8-3-2-4-9-18/h2-4,8-9,15-16H,5-7,10-14H2,1H3/t15-,16-,17-/m0/s1.
What are the key properties of [(2S,3aS,6aS)-2-(methoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate?
[(2S,3aS,6aS)-2-(methoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate has a molecular weight of 371.37 g/mol, XLogP of 1.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,6aS)-2-(methoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate is sourced from PubChem (CID 10361851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).