4-[4-bis[(4-methyl-2,2-dioxooxathiolan-4-yl)oxy]phosphorylbutyl-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]oxy-4-methyloxathiolane 2,2-dioxide

C20H36O18P2S4 — CID 155384257

IUPAC4-[4-bis[(4-methyl-2,2-dioxooxathiolan-4-yl)oxy]phosphorylbutyl-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]oxy-4-methyloxathiolane 2,2-dioxide
SMILESCC1(OP(=O)(CCCCP(=O)(OC2(C)COS(=O)(=O)C2)OC2(C)COS(=O)(=O)C2)OC2(C)COS(=O)(=O)C2)COS(=O)(=O)C1
InChIInChI=1S/C20H36O18P2S4/c1-17(9-31-41(23,24)13-17)35-39(21,36-18(2)10-32-42(25,26)14-18)7-5-6-8-40(22,37-19(3)11-33-43(27,28)15-19)38-20(4)12-34-44(29,30)16-20/h5-16H2,1-4H3
InChIKeyDETGRRRRBKAGRF-UHFFFAOYSA-N
MW754.71 g/mol
LogP0.69
Rot. Bonds13

About 4-[4-bis[(4-methyl-2,2-dioxooxathiolan-4-yl)oxy]phosphorylbutyl-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]oxy-4-methyloxathiolane 2,2-dioxide

4-[4-bis[(4-methyl-2,2-dioxooxathiolan-4-yl)oxy]phosphorylbutyl-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]oxy-4-methyloxathiolane 2,2-dioxide (PubChem CID 155384257) has the molecular formula C20H36O18P2S4 and a molecular weight of 754.71 g/mol. Its IUPAC name is 4-[4-bis[(4-methyl-2,2-dioxooxathiolan-4-yl)oxy]phosphorylbutyl-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]oxy-4-methyloxathiolane 2,2-dioxide.

Molecular Properties

Compound Name4-[4-bis[(4-methyl-2,2-dioxooxathiolan-4-yl)oxy]phosphorylbutyl-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]oxy-4-methyloxathiolane 2,2-dioxide
PubChem CID155384257
Molecular FormulaC20H36O18P2S4
Molecular Weight754.71 g/mol
Exact Mass754.03
IUPAC Name4-[4-bis[(4-methyl-2,2-dioxooxathiolan-4-yl)oxy]phosphorylbutyl-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]oxy-4-methyloxathiolane 2,2-dioxide
SMILESCC1(OP(=O)(CCCCP(=O)(OC2(C)COS(=O)(=O)C2)OC2(C)COS(=O)(=O)C2)OC2(C)COS(=O)(=O)C2)COS(=O)(=O)C1
InChIInChI=1S/C20H36O18P2S4/c1-17(9-31-41(23,24)13-17)35-39(21,36-18(2)10-32-42(25,26)14-18)7-5-6-8-40(22,37-19(3)11-33-43(27,28)15-19)38-20(4)12-34-44(29,30)16-20/h5-16H2,1-4H3
InChIKeyDETGRRRRBKAGRF-UHFFFAOYSA-N
XLogP0.69
TPSA244.54 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.71
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-[4-bis[(4-methyl-2,2-dioxooxathiolan-4-yl)oxy]phosphorylbutyl-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]oxy-4-methyloxathiolane 2,2-dioxide with MolForge

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Related Compounds

4-[ethoxy-[ethoxy-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]phosphoryl]oxy-4-methyloxathiolane 2,2-dioxide
CID 155383788
bis(4-methyl-2,2-dioxooxathiolan-4-yl) propanedioate
CID 155383769
N-[ethoxy-[(5-methyl-2,2-dioxooxathian-5-yl)amino]phosphoryl]-5-methyl-2,2-dioxooxathian-5-amine
CID 59350881
4-methyl-4-propyloxathietane 2,2-dioxide
CID 134926282
2-(3-diethoxyphosphoryl(1,2,3-13C3)propyl)-2-(113C)methyl-(213C)1,3-dioxolane
CID 10468402
N-[ethoxy-[(5-methyl-2,2-dioxo-1,3,2-dioxathian-5-yl)amino]phosphoryl]-5-methyl-2,2-dioxo-1,3,2-dioxathian-5-amine
CID 58463615
(2,2-dihydroxy-4-methyloxathiolan-4-yl) 2-methylpropanoate
CID 90002569
5-ethyl-3,3a-dimethyl-3,5,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide
CID 147494307
1-diethoxyphosphoryldecane
CID 2773697
1-diethoxyphosphorylundecane
CID 57360026
(3-methyl-2,2-dioxooxathiolan-4-yl) acetate
CID 90002753
4-ethynyl-5,5-dimethyloxathiane 2,2-dioxide
CID 89442055

Frequently Asked Questions

What is the IUPAC name of 4-[4-bis[(4-methyl-2,2-dioxooxathiolan-4-yl)oxy]phosphorylbutyl-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]oxy-4-methyloxathiolane 2,2-dioxide?
The IUPAC name of 4-[4-bis[(4-methyl-2,2-dioxooxathiolan-4-yl)oxy]phosphorylbutyl-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]oxy-4-methyloxathiolane 2,2-dioxide (CID 155384257) is 4-[4-bis[(4-methyl-2,2-dioxooxathiolan-4-yl)oxy]phosphorylbutyl-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]oxy-4-methyloxathiolane 2,2-dioxide.
What is the SMILES notation for 4-[4-bis[(4-methyl-2,2-dioxooxathiolan-4-yl)oxy]phosphorylbutyl-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]oxy-4-methyloxathiolane 2,2-dioxide?
The canonical SMILES for 4-[4-bis[(4-methyl-2,2-dioxooxathiolan-4-yl)oxy]phosphorylbutyl-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]oxy-4-methyloxathiolane 2,2-dioxide is CC1(OP(=O)(CCCCP(=O)(OC2(C)COS(=O)(=O)C2)OC2(C)COS(=O)(=O)C2)OC2(C)COS(=O)(=O)C2)COS(=O)(=O)C1.
What is the InChIKey of 4-[4-bis[(4-methyl-2,2-dioxooxathiolan-4-yl)oxy]phosphorylbutyl-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]oxy-4-methyloxathiolane 2,2-dioxide?
The InChIKey is DETGRRRRBKAGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O18P2S4/c1-17(9-31-41(23,24)13-17)35-39(21,36-18(2)10-32-42(25,26)14-18)7-5-6-8-40(22,37-19(3)11-33-43(27,28)15-19)38-20(4)12-34-44(29,30)16-20/h5-16H2,1-4H3.
What are the key properties of 4-[4-bis[(4-methyl-2,2-dioxooxathiolan-4-yl)oxy]phosphorylbutyl-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]oxy-4-methyloxathiolane 2,2-dioxide?
4-[4-bis[(4-methyl-2,2-dioxooxathiolan-4-yl)oxy]phosphorylbutyl-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]oxy-4-methyloxathiolane 2,2-dioxide has a molecular weight of 754.71 g/mol, XLogP of 0.69, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bis[(4-methyl-2,2-dioxooxathiolan-4-yl)oxy]phosphorylbutyl-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]oxy-4-methyloxathiolane 2,2-dioxide is sourced from PubChem (CID 155384257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).