4-[ethoxy-[ethoxy-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]phosphoryl]oxy-4-methyloxathiolane 2,2-dioxide

C12H24O12P2S2 — CID 155383788

IUPAC4-[ethoxy-[ethoxy-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]phosphoryl]oxy-4-methyloxathiolane 2,2-dioxide
SMILESCCOP(=O)(OC1(C)COS(=O)(=O)C1)P(=O)(OCC)OC1(C)COS(=O)(=O)C1
InChIInChI=1S/C12H24O12P2S2/c1-5-19-25(13,23-11(3)7-21-27(15,16)9-11)26(14,20-6-2)24-12(4)8-22-28(17,18)10-12/h5-10H2,1-4H3
InChIKeyJIKDAWPVMAMJLL-UHFFFAOYSA-N
MW486.39 g/mol
LogP1.63
Rot. Bonds9

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

4-[ethoxy-[ethoxy-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]phosphoryl]oxy-4-methyloxathiolane 2,2-dioxide (PubChem CID 155383788) has the molecular formula C12H24O12P2S2 and a molecular weight of 486.39 g/mol. Its IUPAC name is 4-[ethoxy-[ethoxy-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]phosphoryl]oxy-4-methyloxathiolane 2,2-dioxide.

Molecular Properties

Compound Name4-[ethoxy-[ethoxy-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]phosphoryl]oxy-4-methyloxathiolane 2,2-dioxide
PubChem CID155383788
Molecular FormulaC12H24O12P2S2
Molecular Weight486.39 g/mol
Exact Mass486.02
IUPAC Name4-[ethoxy-[ethoxy-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]phosphoryl]oxy-4-methyloxathiolane 2,2-dioxide
SMILESCCOP(=O)(OC1(C)COS(=O)(=O)C1)P(=O)(OCC)OC1(C)COS(=O)(=O)C1
InChIInChI=1S/C12H24O12P2S2/c1-5-19-25(13,23-11(3)7-21-27(15,16)9-11)26(14,20-6-2)24-12(4)8-22-28(17,18)10-12/h5-10H2,1-4H3
InChIKeyJIKDAWPVMAMJLL-UHFFFAOYSA-N
XLogP1.63
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.39
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
1-[ethoxy((114C)methyl)(14C)phosphoryl]oxyethane
CID 11062590
2-diethoxyphosphoryl-2,3,3-trimethyloxirane
CID 24975893
[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-ethoxyphosphinic acid
CID 143329141
1-[(2,2-dimethylaziridin-1-yl)-ethoxyphosphoryl]-2,2-dimethylaziridine
CID 26990
(1S,5S)-1-diethoxyphosphoryl-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 132518276
(2,2-dioxooxathiolan-4-yl) dipropyl phosphate
CID 90002792
tert-butyl-bis(diethoxyphosphoryl)phosphane
CID 12543031
4-diethoxyphosphoryl-2,5,5-trimethyl-1,3-oxazinane
CID 10491916

Frequently Asked Questions

What is the IUPAC name of 4-[ethoxy-[ethoxy-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]phosphoryl]oxy-4-methyloxathiolane 2,2-dioxide?
The IUPAC name of 4-[ethoxy-[ethoxy-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]phosphoryl]oxy-4-methyloxathiolane 2,2-dioxide (CID 155383788) is 4-[ethoxy-[ethoxy-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]phosphoryl]oxy-4-methyloxathiolane 2,2-dioxide.
What is the SMILES notation for 4-[ethoxy-[ethoxy-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]phosphoryl]oxy-4-methyloxathiolane 2,2-dioxide?
The canonical SMILES for 4-[ethoxy-[ethoxy-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]phosphoryl]oxy-4-methyloxathiolane 2,2-dioxide is CCOP(=O)(OC1(C)COS(=O)(=O)C1)P(=O)(OCC)OC1(C)COS(=O)(=O)C1.
What is the InChIKey of 4-[ethoxy-[ethoxy-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]phosphoryl]oxy-4-methyloxathiolane 2,2-dioxide?
The InChIKey is JIKDAWPVMAMJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O12P2S2/c1-5-19-25(13,23-11(3)7-21-27(15,16)9-11)26(14,20-6-2)24-12(4)8-22-28(17,18)10-12/h5-10H2,1-4H3.
What are the key properties of 4-[ethoxy-[ethoxy-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]phosphoryl]oxy-4-methyloxathiolane 2,2-dioxide?
4-[ethoxy-[ethoxy-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]phosphoryl]oxy-4-methyloxathiolane 2,2-dioxide has a molecular weight of 486.39 g/mol, XLogP of 1.63, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethoxy-[ethoxy-(4-methyl-2,2-dioxooxathiolan-4-yl)oxyphosphoryl]phosphoryl]oxy-4-methyloxathiolane 2,2-dioxide is sourced from PubChem (CID 155383788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).