3-[bis(2-carboxylatoethyl)-[5-hydroxy-2-[[oxido(propan-2-yloxy)phosphoryl]oxymethyl]oxolan-3-yl]phosphaniumyl]propanoate;3-[bis(2-carboxylatoethyl)phosphanyl]propanoate;bis([(Z)-2-hydroxy-5-oxopent-3-enyl] propan-2-yl phosphate);pentakis(propan-2-yl phosphate);hydroxide

C57H103O51P10-19 — CID 158693746

IUPAC3-[bis(2-carboxylatoethyl)-[5-hydroxy-2-[[oxido(propan-2-yloxy)phosphoryl]oxymethyl]oxolan-3-yl]phosphaniumyl]propanoate;3-[bis(2-carboxylatoethyl)phosphanyl]propanoate;bis([(Z)-2-hydroxy-5-oxopent-3-enyl] propan-2-yl phosphate);pentakis(propan-2-yl phosphate);hydroxide
SMILESCC(C)OP(=O)([O-])OCC(O)/C=C\C=O.CC(C)OP(=O)([O-])OCC(O)/C=C\C=O.CC(C)OP(=O)([O-])OCC1OC(O)CC1[P+](CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-].CC(C)OP(=O)([O-])[O-].CC(C)OP(=O)([O-])[O-].CC(C)OP(=O)([O-])[O-].CC(C)OP(=O)([O-])[O-].CC(C)OP(=O)([O-])[O-].O=C([O-])CCP(CCC(=O)[O-])CCC(=O)[O-].[OH-]
InChIInChI=1S/C17H30O12P2.C9H15O6P.2C8H15O6P.5C3H9O4P.H2O/c1-11(2)29-31(25,26)27-10-12-13(9-17(24)28-12)30(6-3-14(18)19,7-4-15(20)21)8-5-16(22)23;10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;2*1-7(2)14-15(11,12)13-6-8(10)4-3-5-9;5*1-3(2)7-8(4,5)6;/h11-13,17,24H,3-10H2,1-2H3,(H3-,18,19,20,21,22,23,25,26);1-6H2,(H,10,11)(H,12,13)(H,14,15);2*3-5,7-8,10H,6H2,1-2H3,(H,11,12);5*3H,1-2H3,(H2,4,5,6);1H2/p-19/b;;2*4-3-;;;;;;
InChIKeyOZJBGCZIUKTWLT-OCRKPARWSA-A
MW1914.14 g/mol
LogP-10.25
Rot. Bonds48

About 3-[bis(2-carboxylatoethyl)-[5-hydroxy-2-[[oxido(propan-2-yloxy)phosphoryl]oxymethyl]oxolan-3-yl]phosphaniumyl]propanoate;3-[bis(2-carboxylatoethyl)phosphanyl]propanoate;bis([(Z)-2-hydroxy-5-oxopent-3-enyl] propan-2-yl phosphate);pentakis(propan-2-yl phosphate);hydroxide

3-[bis(2-carboxylatoethyl)-[5-hydroxy-2-[[oxido(propan-2-yloxy)phosphoryl]oxymethyl]oxolan-3-yl]phosphaniumyl]propanoate;3-[bis(2-carboxylatoethyl)phosphanyl]propanoate;bis([(Z)-2-hydroxy-5-oxopent-3-enyl] propan-2-yl phosphate);pentakis(propan-2-yl phosphate);hydroxide (PubChem CID 158693746) has the molecular formula C57H103O51P10-19 and a molecular weight of 1914.14 g/mol. Its IUPAC name is 3-[bis(2-carboxylatoethyl)-[5-hydroxy-2-[[oxido(propan-2-yloxy)phosphoryl]oxymethyl]oxolan-3-yl]phosphaniumyl]propanoate;3-[bis(2-carboxylatoethyl)phosphanyl]propanoate;bis([(Z)-2-hydroxy-5-oxopent-3-enyl] propan-2-yl phosphate);pentakis(propan-2-yl phosphate);hydroxide.

Molecular Properties

Compound Name3-[bis(2-carboxylatoethyl)-[5-hydroxy-2-[[oxido(propan-2-yloxy)phosphoryl]oxymethyl]oxolan-3-yl]phosphaniumyl]propanoate;3-[bis(2-carboxylatoethyl)phosphanyl]propanoate;bis([(Z)-2-hydroxy-5-oxopent-3-enyl] propan-2-yl phosphate);pentakis(propan-2-yl phosphate);hydroxide
PubChem CID158693746
Molecular FormulaC57H103O51P10-19
Molecular Weight1914.14 g/mol
Exact Mass1913.29
IUPAC Name3-[bis(2-carboxylatoethyl)-[5-hydroxy-2-[[oxido(propan-2-yloxy)phosphoryl]oxymethyl]oxolan-3-yl]phosphaniumyl]propanoate;3-[bis(2-carboxylatoethyl)phosphanyl]propanoate;bis([(Z)-2-hydroxy-5-oxopent-3-enyl] propan-2-yl phosphate);pentakis(propan-2-yl phosphate);hydroxide
SMILESCC(C)OP(=O)([O-])OCC(O)/C=C\C=O.CC(C)OP(=O)([O-])OCC(O)/C=C\C=O.CC(C)OP(=O)([O-])OCC1OC(O)CC1[P+](CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-].CC(C)OP(=O)([O-])[O-].CC(C)OP(=O)([O-])[O-].CC(C)OP(=O)([O-])[O-].CC(C)OP(=O)([O-])[O-].CC(C)OP(=O)([O-])[O-].O=C([O-])CCP(CCC(=O)[O-])CCC(=O)[O-].[OH-]
InChIInChI=1S/C17H30O12P2.C9H15O6P.2C8H15O6P.5C3H9O4P.H2O/c1-11(2)29-31(25,26)27-10-12-13(9-17(24)28-12)30(6-3-14(18)19,7-4-15(20)21)8-5-16(22)23;10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;2*1-7(2)14-15(11,12)13-6-8(10)4-3-5-9;5*1-3(2)7-8(4,5)6;/h11-13,17,24H,3-10H2,1-2H3,(H3-,18,19,20,21,22,23,25,26);1-6H2,(H,10,11)(H,12,13)(H,14,15);2*3-5,7-8,10H,6H2,1-2H3,(H,11,12);5*3H,1-2H3,(H2,4,5,6);1H2/p-19/b;;2*4-3-;;;;;;
InChIKeyOZJBGCZIUKTWLT-OCRKPARWSA-A
XLogP-10.25
TPSA912.71 Ų
H-Bond Donors3
H-Bond Acceptors51
Rotatable Bonds48
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001914.14
LogP ≤ 5-10.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-carboxylatoethyl)-[5-hydroxy-2-[[oxido(propan-2-yloxy)phosphoryl]oxymethyl]oxolan-3-yl]phosphaniumyl]propanoate;3-[bis(2-carboxylatoethyl)phosphanyl]propanoate;bis([(Z)-2-hydroxy-5-oxopent-3-enyl] propan-2-yl phosphate);pentakis(propan-2-yl phosphate);hydroxide?
The IUPAC name of 3-[bis(2-carboxylatoethyl)-[5-hydroxy-2-[[oxido(propan-2-yloxy)phosphoryl]oxymethyl]oxolan-3-yl]phosphaniumyl]propanoate;3-[bis(2-carboxylatoethyl)phosphanyl]propanoate;bis([(Z)-2-hydroxy-5-oxopent-3-enyl] propan-2-yl phosphate);pentakis(propan-2-yl phosphate);hydroxide (CID 158693746) is 3-[bis(2-carboxylatoethyl)-[5-hydroxy-2-[[oxido(propan-2-yloxy)phosphoryl]oxymethyl]oxolan-3-yl]phosphaniumyl]propanoate;3-[bis(2-carboxylatoethyl)phosphanyl]propanoate;bis([(Z)-2-hydroxy-5-oxopent-3-enyl] propan-2-yl phosphate);pentakis(propan-2-yl phosphate);hydroxide.
What is the SMILES notation for 3-[bis(2-carboxylatoethyl)-[5-hydroxy-2-[[oxido(propan-2-yloxy)phosphoryl]oxymethyl]oxolan-3-yl]phosphaniumyl]propanoate;3-[bis(2-carboxylatoethyl)phosphanyl]propanoate;bis([(Z)-2-hydroxy-5-oxopent-3-enyl] propan-2-yl phosphate);pentakis(propan-2-yl phosphate);hydroxide?
The canonical SMILES for 3-[bis(2-carboxylatoethyl)-[5-hydroxy-2-[[oxido(propan-2-yloxy)phosphoryl]oxymethyl]oxolan-3-yl]phosphaniumyl]propanoate;3-[bis(2-carboxylatoethyl)phosphanyl]propanoate;bis([(Z)-2-hydroxy-5-oxopent-3-enyl] propan-2-yl phosphate);pentakis(propan-2-yl phosphate);hydroxide is CC(C)OP(=O)([O-])OCC(O)/C=C\C=O.CC(C)OP(=O)([O-])OCC(O)/C=C\C=O.CC(C)OP(=O)([O-])OCC1OC(O)CC1[P+](CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-].CC(C)OP(=O)([O-])[O-].CC(C)OP(=O)([O-])[O-].CC(C)OP(=O)([O-])[O-].CC(C)OP(=O)([O-])[O-].CC(C)OP(=O)([O-])[O-].O=C([O-])CCP(CCC(=O)[O-])CCC(=O)[O-].[OH-].
What is the InChIKey of 3-[bis(2-carboxylatoethyl)-[5-hydroxy-2-[[oxido(propan-2-yloxy)phosphoryl]oxymethyl]oxolan-3-yl]phosphaniumyl]propanoate;3-[bis(2-carboxylatoethyl)phosphanyl]propanoate;bis([(Z)-2-hydroxy-5-oxopent-3-enyl] propan-2-yl phosphate);pentakis(propan-2-yl phosphate);hydroxide?
The InChIKey is OZJBGCZIUKTWLT-OCRKPARWSA-A. The full InChI is InChI=1S/C17H30O12P2.C9H15O6P.2C8H15O6P.5C3H9O4P.H2O/c1-11(2)29-31(25,26)27-10-12-13(9-17(24)28-12)30(6-3-14(18)19,7-4-15(20)21)8-5-16(22)23;10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;2*1-7(2)14-15(11,12)13-6-8(10)4-3-5-9;5*1-3(2)7-8(4,5)6;/h11-13,17,24H,3-10H2,1-2H3,(H3-,18,19,20,21,22,23,25,26);1-6H2,(H,10,11)(H,12,13)(H,14,15);2*3-5,7-8,10H,6H2,1-2H3,(H,11,12);5*3H,1-2H3,(H2,4,5,6);1H2/p-19/b;;2*4-3-;;;;;;.
What are the key properties of 3-[bis(2-carboxylatoethyl)-[5-hydroxy-2-[[oxido(propan-2-yloxy)phosphoryl]oxymethyl]oxolan-3-yl]phosphaniumyl]propanoate;3-[bis(2-carboxylatoethyl)phosphanyl]propanoate;bis([(Z)-2-hydroxy-5-oxopent-3-enyl] propan-2-yl phosphate);pentakis(propan-2-yl phosphate);hydroxide?
3-[bis(2-carboxylatoethyl)-[5-hydroxy-2-[[oxido(propan-2-yloxy)phosphoryl]oxymethyl]oxolan-3-yl]phosphaniumyl]propanoate;3-[bis(2-carboxylatoethyl)phosphanyl]propanoate;bis([(Z)-2-hydroxy-5-oxopent-3-enyl] propan-2-yl phosphate);pentakis(propan-2-yl phosphate);hydroxide has a molecular weight of 1914.14 g/mol, XLogP of -10.25, 48 rotatable bonds, 3 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-carboxylatoethyl)-[5-hydroxy-2-[[oxido(propan-2-yloxy)phosphoryl]oxymethyl]oxolan-3-yl]phosphaniumyl]propanoate;3-[bis(2-carboxylatoethyl)phosphanyl]propanoate;bis([(Z)-2-hydroxy-5-oxopent-3-enyl] propan-2-yl phosphate);pentakis(propan-2-yl phosphate);hydroxide is sourced from PubChem (CID 158693746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).