sodium [(2R)-2-butanoyloxy-3-propanoyloxypropyl] 1,2-dihydroxyethyl phosphate

C12H22NaO10P — CID 158820937

IUPACsodium [(2R)-2-butanoyloxy-3-propanoyloxypropyl] 1,2-dihydroxyethyl phosphate
SMILESCCCC(=O)O[C@H](COC(=O)CC)COP(=O)([O-])OC(O)CO.[Na+]
InChIInChI=1S/C12H23O10P.Na/c1-3-5-11(15)21-9(7-19-10(14)4-2)8-20-23(17,18)22-12(16)6-13;/h9,12-13,16H,3-8H2,1-2H3,(H,17,18);/q;+1/p-1/t9-,12?;/m1./s1
InChIKeyZGDTYHWJCOCLFO-SWHRJYHISA-M
MW380.26 g/mol
LogP-3.53
Rot. Bonds12

About sodium [(2R)-2-butanoyloxy-3-propanoyloxypropyl] 1,2-dihydroxyethyl phosphate

sodium [(2R)-2-butanoyloxy-3-propanoyloxypropyl] 1,2-dihydroxyethyl phosphate (PubChem CID 158820937) has the molecular formula C12H22NaO10P and a molecular weight of 380.26 g/mol. Its IUPAC name is sodium [(2R)-2-butanoyloxy-3-propanoyloxypropyl] 1,2-dihydroxyethyl phosphate.

Molecular Properties

Compound Namesodium [(2R)-2-butanoyloxy-3-propanoyloxypropyl] 1,2-dihydroxyethyl phosphate
PubChem CID158820937
Molecular FormulaC12H22NaO10P
Molecular Weight380.26 g/mol
Exact Mass380.08
IUPAC Namesodium [(2R)-2-butanoyloxy-3-propanoyloxypropyl] 1,2-dihydroxyethyl phosphate
SMILESCCCC(=O)O[C@H](COC(=O)CC)COP(=O)([O-])OC(O)CO.[Na+]
InChIInChI=1S/C12H23O10P.Na/c1-3-5-11(15)21-9(7-19-10(14)4-2)8-20-23(17,18)22-12(16)6-13;/h9,12-13,16H,3-8H2,1-2H3,(H,17,18);/q;+1/p-1/t9-,12?;/m1./s1
InChIKeyZGDTYHWJCOCLFO-SWHRJYHISA-M
XLogP-3.53
TPSA151.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 5-3.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-butanoyloxy-3-propanoyloxypropyl] 2,3-dihydroxypropyl phosphate
CID 58264451
sodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate
CID 23683491
sodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate
CID 75228758
magnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)
CID 162785566
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-octadecanoyloxypropyl] phosphate
CID 71296222
disodium;[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
CID 171920887
(2-butanoyloxy-3-phosphonooxypropyl) butanoate
CID 118370005
bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
[(2S)-2,3-di(octadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2S)-2-hydroxy-3-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 161387156
sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
CID 46891695
sodium 2,3-dihydroxypropyl [(2R)-2,3-di(octadec-9-enoyloxy)propyl] phosphate
CID 162343472
[(2R)-2-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] heptanoate
CID 175646722

Frequently Asked Questions

What is the IUPAC name of sodium [(2R)-2-butanoyloxy-3-propanoyloxypropyl] 1,2-dihydroxyethyl phosphate?
The IUPAC name of sodium [(2R)-2-butanoyloxy-3-propanoyloxypropyl] 1,2-dihydroxyethyl phosphate (CID 158820937) is sodium [(2R)-2-butanoyloxy-3-propanoyloxypropyl] 1,2-dihydroxyethyl phosphate.
What is the SMILES notation for sodium [(2R)-2-butanoyloxy-3-propanoyloxypropyl] 1,2-dihydroxyethyl phosphate?
The canonical SMILES for sodium [(2R)-2-butanoyloxy-3-propanoyloxypropyl] 1,2-dihydroxyethyl phosphate is CCCC(=O)O[C@H](COC(=O)CC)COP(=O)([O-])OC(O)CO.[Na+].
What is the InChIKey of sodium [(2R)-2-butanoyloxy-3-propanoyloxypropyl] 1,2-dihydroxyethyl phosphate?
The InChIKey is ZGDTYHWJCOCLFO-SWHRJYHISA-M. The full InChI is InChI=1S/C12H23O10P.Na/c1-3-5-11(15)21-9(7-19-10(14)4-2)8-20-23(17,18)22-12(16)6-13;/h9,12-13,16H,3-8H2,1-2H3,(H,17,18);/q;+1/p-1/t9-,12?;/m1./s1.
What are the key properties of sodium [(2R)-2-butanoyloxy-3-propanoyloxypropyl] 1,2-dihydroxyethyl phosphate?
sodium [(2R)-2-butanoyloxy-3-propanoyloxypropyl] 1,2-dihydroxyethyl phosphate has a molecular weight of 380.26 g/mol, XLogP of -3.53, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R)-2-butanoyloxy-3-propanoyloxypropyl] 1,2-dihydroxyethyl phosphate is sourced from PubChem (CID 158820937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).