tert-butyl 2-[(E)-2-[hydroxy-[(hydroxymethyldisulfanyl)methoxy]phosphoryl]oxyethenoxy]peroxyperoxyethyl hydrogen phosphate

C10H22O14P2S2 — CID 160814085

IUPACtert-butyl 2-[(E)-2-[hydroxy-[(hydroxymethyldisulfanyl)methoxy]phosphoryl]oxyethenoxy]peroxyperoxyethyl hydrogen phosphate
SMILESCC(C)(C)OP(=O)(O)OCCOOOOO/C=C/OP(=O)(O)OCSSCO
InChIInChI=1S/C10H22O14P2S2/c1-10(2,3)21-26(14,15)19-7-5-17-23-24-22-16-4-6-18-25(12,13)20-9-28-27-8-11/h4,6,11H,5,7-9H2,1-3H3,(H,12,13)(H,14,15)/b6-4+
InChIKeyLGJCPVDXROYFNF-GQCTYLIASA-N
MW492.35 g/mol
LogP2.56
Rot. Bonds17

About tert-butyl 2-[(E)-2-[hydroxy-[(hydroxymethyldisulfanyl)methoxy]phosphoryl]oxyethenoxy]peroxyperoxyethyl hydrogen phosphate

tert-butyl 2-[(E)-2-[hydroxy-[(hydroxymethyldisulfanyl)methoxy]phosphoryl]oxyethenoxy]peroxyperoxyethyl hydrogen phosphate (PubChem CID 160814085) has the molecular formula C10H22O14P2S2 and a molecular weight of 492.35 g/mol. Its IUPAC name is tert-butyl 2-[(E)-2-[hydroxy-[(hydroxymethyldisulfanyl)methoxy]phosphoryl]oxyethenoxy]peroxyperoxyethyl hydrogen phosphate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-2-[hydroxy-[(hydroxymethyldisulfanyl)methoxy]phosphoryl]oxyethenoxy]peroxyperoxyethyl hydrogen phosphate
PubChem CID160814085
Molecular FormulaC10H22O14P2S2
Molecular Weight492.35 g/mol
Exact Mass491.99
IUPAC Nametert-butyl 2-[(E)-2-[hydroxy-[(hydroxymethyldisulfanyl)methoxy]phosphoryl]oxyethenoxy]peroxyperoxyethyl hydrogen phosphate
SMILESCC(C)(C)OP(=O)(O)OCCOOOOO/C=C/OP(=O)(O)OCSSCO
InChIInChI=1S/C10H22O14P2S2/c1-10(2,3)21-26(14,15)19-7-5-17-23-24-22-16-4-6-18-25(12,13)20-9-28-27-8-11/h4,6,11H,5,7-9H2,1-3H3,(H,12,13)(H,14,15)/b6-4+
InChIKeyLGJCPVDXROYFNF-GQCTYLIASA-N
XLogP2.56
TPSA177.90 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.35
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-2-[hydroxy-[(hydroxymethyldisulfanyl)methoxy]phosphoryl]oxyethenoxy]peroxyperoxyethyl hydrogen phosphate?
The IUPAC name of tert-butyl 2-[(E)-2-[hydroxy-[(hydroxymethyldisulfanyl)methoxy]phosphoryl]oxyethenoxy]peroxyperoxyethyl hydrogen phosphate (CID 160814085) is tert-butyl 2-[(E)-2-[hydroxy-[(hydroxymethyldisulfanyl)methoxy]phosphoryl]oxyethenoxy]peroxyperoxyethyl hydrogen phosphate.
What is the SMILES notation for tert-butyl 2-[(E)-2-[hydroxy-[(hydroxymethyldisulfanyl)methoxy]phosphoryl]oxyethenoxy]peroxyperoxyethyl hydrogen phosphate?
The canonical SMILES for tert-butyl 2-[(E)-2-[hydroxy-[(hydroxymethyldisulfanyl)methoxy]phosphoryl]oxyethenoxy]peroxyperoxyethyl hydrogen phosphate is CC(C)(C)OP(=O)(O)OCCOOOOO/C=C/OP(=O)(O)OCSSCO.
What is the InChIKey of tert-butyl 2-[(E)-2-[hydroxy-[(hydroxymethyldisulfanyl)methoxy]phosphoryl]oxyethenoxy]peroxyperoxyethyl hydrogen phosphate?
The InChIKey is LGJCPVDXROYFNF-GQCTYLIASA-N. The full InChI is InChI=1S/C10H22O14P2S2/c1-10(2,3)21-26(14,15)19-7-5-17-23-24-22-16-4-6-18-25(12,13)20-9-28-27-8-11/h4,6,11H,5,7-9H2,1-3H3,(H,12,13)(H,14,15)/b6-4+.
What are the key properties of tert-butyl 2-[(E)-2-[hydroxy-[(hydroxymethyldisulfanyl)methoxy]phosphoryl]oxyethenoxy]peroxyperoxyethyl hydrogen phosphate?
tert-butyl 2-[(E)-2-[hydroxy-[(hydroxymethyldisulfanyl)methoxy]phosphoryl]oxyethenoxy]peroxyperoxyethyl hydrogen phosphate has a molecular weight of 492.35 g/mol, XLogP of 2.56, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-2-[hydroxy-[(hydroxymethyldisulfanyl)methoxy]phosphoryl]oxyethenoxy]peroxyperoxyethyl hydrogen phosphate is sourced from PubChem (CID 160814085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).