tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate

C9H23O12P3 — CID 157111782

IUPACtert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate
SMILESCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OC(C)(C)C
InChIInChI=1S/C9H23O12P3/c1-9(2,3)21-24(14,15)20-8-7-19-23(12,13)18-6-5-17-22(10,11)16-4/h5-8H2,1-4H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyGYQKFKMHSMPGRK-UHFFFAOYSA-N
MW416.19 g/mol
LogP1.82
Rot. Bonds12

About tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate

tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate (PubChem CID 157111782) has the molecular formula C9H23O12P3 and a molecular weight of 416.19 g/mol. Its IUPAC name is tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate.

Molecular Properties

Compound Nametert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate
PubChem CID157111782
Molecular FormulaC9H23O12P3
Molecular Weight416.19 g/mol
Exact Mass416.04
IUPAC Nametert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate
SMILESCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OC(C)(C)C
InChIInChI=1S/C9H23O12P3/c1-9(2,3)21-24(14,15)20-8-7-19-23(12,13)18-6-5-17-22(10,11)16-4/h5-8H2,1-4H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyGYQKFKMHSMPGRK-UHFFFAOYSA-N
XLogP1.82
TPSA167.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.19
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-[2-[2-[2-[2-[hydroxy(2-hydroxyethoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate
CID 165033493
2-(2-methoxyethoxy)ethyl methyl hydrogen phosphate
CID 58743767
tert-butyl 2-[(E)-3,3-dimethylbut-1-enyl]peroxyethyl hydrogen phosphate
CID 164813557
CID 131873404
CID 131873404
methyl 2-propoxyethyl hydrogen phosphate
CID 87066021
2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl methyl hydrogen phosphate
CID 129040767
(4-amino-4-oxobutyl) methyl hydrogen phosphate
CID 89393269
tert-butyl methoxy hydrogen phosphate
CID 172731458
methyl 3-propan-2-yloxypropyl hydrogen phosphate
CID 89017051
[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl acetate
CID 159230701
methyl 6-methylheptyl hydrogen phosphate
CID 174422400
2,2-dimethylpropyl 2-(2-methoxyethoxy)ethyl hydrogen phosphate
CID 87720487

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate?
The IUPAC name of tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate (CID 157111782) is tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate.
What is the SMILES notation for tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate?
The canonical SMILES for tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate is COP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate?
The InChIKey is GYQKFKMHSMPGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23O12P3/c1-9(2,3)21-24(14,15)20-8-7-19-23(12,13)18-6-5-17-22(10,11)16-4/h5-8H2,1-4H3,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate?
tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate has a molecular weight of 416.19 g/mol, XLogP of 1.82, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate is sourced from PubChem (CID 157111782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).