bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] propanedioate;bis[1-[2-(oxan-2-yloxy)ethoxy]-1-oxopropan-2-yl] propanedioate;phosphanyl-sulfanylidene-tritiophosphanium

C36H59O22P2S+ — CID 160620075

IUPACbis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] propanedioate;bis[1-[2-(oxan-2-yloxy)ethoxy]-1-oxopropan-2-yl] propanedioate;phosphanyl-sulfanylidene-tritiophosphanium
SMILESCC(OC(=O)CC(=O)OC(C)C(=O)OCCO)C(=O)OCCO.CC(OC(=O)CC(=O)OC(C)C(=O)OCCOC1CCCCO1)C(=O)OCCOC1CCCCO1.[3H][P+](P)=S
InChIInChI=1S/C23H36O12.C13H20O10.H2P2S/c1-16(22(26)32-13-11-30-20-7-3-5-9-28-20)34-18(24)15-19(25)35-17(2)23(27)33-14-12-31-21-8-4-6-10-29-21;1-8(12(18)20-5-3-14)22-10(16)7-11(17)23-9(2)13(19)21-6-4-15;1-2-3/h16-17,20-21H,3-15H2,1-2H3;8-9,14-15H,3-7H2,1-2H3;1H2/p+1/i/hT
InChIKeyUCEFMBMHPLUSGU-MNYXATJNSA-O
MW939.87 g/mol
LogP0.64
Rot. Bonds24

About bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] propanedioate;bis[1-[2-(oxan-2-yloxy)ethoxy]-1-oxopropan-2-yl] propanedioate;phosphanyl-sulfanylidene-tritiophosphanium

bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] propanedioate;bis[1-[2-(oxan-2-yloxy)ethoxy]-1-oxopropan-2-yl] propanedioate;phosphanyl-sulfanylidene-tritiophosphanium (PubChem CID 160620075) has the molecular formula C36H59O22P2S+ and a molecular weight of 939.87 g/mol. Its IUPAC name is bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] propanedioate;bis[1-[2-(oxan-2-yloxy)ethoxy]-1-oxopropan-2-yl] propanedioate;phosphanyl-sulfanylidene-tritiophosphanium.

Molecular Properties

Compound Namebis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] propanedioate;bis[1-[2-(oxan-2-yloxy)ethoxy]-1-oxopropan-2-yl] propanedioate;phosphanyl-sulfanylidene-tritiophosphanium
PubChem CID160620075
Molecular FormulaC36H59O22P2S+
Molecular Weight939.87 g/mol
Exact Mass939.28
IUPAC Namebis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] propanedioate;bis[1-[2-(oxan-2-yloxy)ethoxy]-1-oxopropan-2-yl] propanedioate;phosphanyl-sulfanylidene-tritiophosphanium
SMILESCC(OC(=O)CC(=O)OC(C)C(=O)OCCO)C(=O)OCCO.CC(OC(=O)CC(=O)OC(C)C(=O)OCCOC1CCCCO1)C(=O)OCCOC1CCCCO1.[3H][P+](P)=S
InChIInChI=1S/C23H36O12.C13H20O10.H2P2S/c1-16(22(26)32-13-11-30-20-7-3-5-9-28-20)34-18(24)15-19(25)35-17(2)23(27)33-14-12-31-21-8-4-6-10-29-21;1-8(12(18)20-5-3-14)22-10(16)7-11(17)23-9(2)13(19)21-6-4-15;1-2-3/h16-17,20-21H,3-15H2,1-2H3;8-9,14-15H,3-7H2,1-2H3;1H2/p+1/i/hT
InChIKeyUCEFMBMHPLUSGU-MNYXATJNSA-O
XLogP0.64
TPSA287.78 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.87
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] propanedioate;bis[1-[2-(oxan-2-yloxy)ethoxy]-1-oxopropan-2-yl] propanedioate;phosphanyl-sulfanylidene-tritiophosphanium with MolForge

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Related Compounds

ethane;2-(oxan-2-yloxy)ethanol
CID 143259213
2-(oxan-2-yloxy)ethyl carbamate
CID 22442425
2-[2-[2-[2-[2-[(2S)-oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 124522873
2-[2-[2-[2-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 119058274
methyl (2R)-2-methyl-3-[(2R)-oxan-2-yl]oxypropanoate
CID 92975409
methyl (2S)-2-methyl-3-(oxan-2-yloxy)propanoate
CID 11195022
bis[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] 2,2-dimethylpropanedioate
CID 54155676
3-(dimethylamino)propyl [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] carbonate
CID 118181943
2-[2-(oxan-2-yloxy)ethoxy]ethanol;2-(2-propoxyethoxy)oxane
CID 160999917
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
2-(oxan-2-yloxy)ethyl propaneperoxoate
CID 91031112
bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate
CID 162489298

Frequently Asked Questions

What is the IUPAC name of bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] propanedioate;bis[1-[2-(oxan-2-yloxy)ethoxy]-1-oxopropan-2-yl] propanedioate;phosphanyl-sulfanylidene-tritiophosphanium?
The IUPAC name of bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] propanedioate;bis[1-[2-(oxan-2-yloxy)ethoxy]-1-oxopropan-2-yl] propanedioate;phosphanyl-sulfanylidene-tritiophosphanium (CID 160620075) is bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] propanedioate;bis[1-[2-(oxan-2-yloxy)ethoxy]-1-oxopropan-2-yl] propanedioate;phosphanyl-sulfanylidene-tritiophosphanium.
What is the SMILES notation for bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] propanedioate;bis[1-[2-(oxan-2-yloxy)ethoxy]-1-oxopropan-2-yl] propanedioate;phosphanyl-sulfanylidene-tritiophosphanium?
The canonical SMILES for bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] propanedioate;bis[1-[2-(oxan-2-yloxy)ethoxy]-1-oxopropan-2-yl] propanedioate;phosphanyl-sulfanylidene-tritiophosphanium is CC(OC(=O)CC(=O)OC(C)C(=O)OCCO)C(=O)OCCO.CC(OC(=O)CC(=O)OC(C)C(=O)OCCOC1CCCCO1)C(=O)OCCOC1CCCCO1.[3H][P+](P)=S.
What is the InChIKey of bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] propanedioate;bis[1-[2-(oxan-2-yloxy)ethoxy]-1-oxopropan-2-yl] propanedioate;phosphanyl-sulfanylidene-tritiophosphanium?
The InChIKey is UCEFMBMHPLUSGU-MNYXATJNSA-O. The full InChI is InChI=1S/C23H36O12.C13H20O10.H2P2S/c1-16(22(26)32-13-11-30-20-7-3-5-9-28-20)34-18(24)15-19(25)35-17(2)23(27)33-14-12-31-21-8-4-6-10-29-21;1-8(12(18)20-5-3-14)22-10(16)7-11(17)23-9(2)13(19)21-6-4-15;1-2-3/h16-17,20-21H,3-15H2,1-2H3;8-9,14-15H,3-7H2,1-2H3;1H2/p+1/i/hT.
What are the key properties of bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] propanedioate;bis[1-[2-(oxan-2-yloxy)ethoxy]-1-oxopropan-2-yl] propanedioate;phosphanyl-sulfanylidene-tritiophosphanium?
bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] propanedioate;bis[1-[2-(oxan-2-yloxy)ethoxy]-1-oxopropan-2-yl] propanedioate;phosphanyl-sulfanylidene-tritiophosphanium has a molecular weight of 939.87 g/mol, XLogP of 0.64, 24 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] propanedioate;bis[1-[2-(oxan-2-yloxy)ethoxy]-1-oxopropan-2-yl] propanedioate;phosphanyl-sulfanylidene-tritiophosphanium is sourced from PubChem (CID 160620075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).