2-(3-ethyl-1,5-dihydroxypentan-3-yl)-2-[(6-hydroxybenzo[c][2,1]benzoxaphosphinin-6-ium-6-yl)methyl]propanedioic acid

C23H28O8P+ — CID 68718703

IUPAC2-(3-ethyl-1,5-dihydroxypentan-3-yl)-2-[(6-hydroxybenzo[c][2,1]benzoxaphosphinin-6-ium-6-yl)methyl]propanedioic acid
SMILESCCC(CCO)(CCO)C(C[P+]1(O)Oc2ccccc2-c2ccccc21)(C(=O)O)C(=O)O
InChIInChI=1S/C23H27O8P/c1-2-22(11-13-24,12-14-25)23(20(26)27,21(28)29)15-32(30)19-10-6-4-8-17(19)16-7-3-5-9-18(16)31-32/h3-10,24-25,30H,2,11-15H2,1H3,(H-,26,27,28,29)/p+1
InChIKeyMTNUDSIFTSJNBS-UHFFFAOYSA-O
MW463.44 g/mol
LogP2.53
Rot. Bonds10

About 2-(3-ethyl-1,5-dihydroxypentan-3-yl)-2-[(6-hydroxybenzo[c][2,1]benzoxaphosphinin-6-ium-6-yl)methyl]propanedioic acid

2-(3-ethyl-1,5-dihydroxypentan-3-yl)-2-[(6-hydroxybenzo[c][2,1]benzoxaphosphinin-6-ium-6-yl)methyl]propanedioic acid (PubChem CID 68718703) has the molecular formula C23H28O8P+ and a molecular weight of 463.44 g/mol. Its IUPAC name is 2-(3-ethyl-1,5-dihydroxypentan-3-yl)-2-[(6-hydroxybenzo[c][2,1]benzoxaphosphinin-6-ium-6-yl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-(3-ethyl-1,5-dihydroxypentan-3-yl)-2-[(6-hydroxybenzo[c][2,1]benzoxaphosphinin-6-ium-6-yl)methyl]propanedioic acid
PubChem CID68718703
Molecular FormulaC23H28O8P+
Molecular Weight463.44 g/mol
Exact Mass463.15
IUPAC Name2-(3-ethyl-1,5-dihydroxypentan-3-yl)-2-[(6-hydroxybenzo[c][2,1]benzoxaphosphinin-6-ium-6-yl)methyl]propanedioic acid
SMILESCCC(CCO)(CCO)C(C[P+]1(O)Oc2ccccc2-c2ccccc21)(C(=O)O)C(=O)O
InChIInChI=1S/C23H27O8P/c1-2-22(11-13-24,12-14-25)23(20(26)27,21(28)29)15-32(30)19-10-6-4-8-17(19)16-7-3-5-9-18(16)31-32/h3-10,24-25,30H,2,11-15H2,1H3,(H-,26,27,28,29)/p+1
InChIKeyMTNUDSIFTSJNBS-UHFFFAOYSA-O
XLogP2.53
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1,5-dihydroxypentan-3-yl)-2-[(6-hydroxybenzo[c][2,1]benzoxaphosphinin-6-ium-6-yl)methyl]propanedioic acid?
The IUPAC name of 2-(3-ethyl-1,5-dihydroxypentan-3-yl)-2-[(6-hydroxybenzo[c][2,1]benzoxaphosphinin-6-ium-6-yl)methyl]propanedioic acid (CID 68718703) is 2-(3-ethyl-1,5-dihydroxypentan-3-yl)-2-[(6-hydroxybenzo[c][2,1]benzoxaphosphinin-6-ium-6-yl)methyl]propanedioic acid.
What is the SMILES notation for 2-(3-ethyl-1,5-dihydroxypentan-3-yl)-2-[(6-hydroxybenzo[c][2,1]benzoxaphosphinin-6-ium-6-yl)methyl]propanedioic acid?
The canonical SMILES for 2-(3-ethyl-1,5-dihydroxypentan-3-yl)-2-[(6-hydroxybenzo[c][2,1]benzoxaphosphinin-6-ium-6-yl)methyl]propanedioic acid is CCC(CCO)(CCO)C(C[P+]1(O)Oc2ccccc2-c2ccccc21)(C(=O)O)C(=O)O.
What is the InChIKey of 2-(3-ethyl-1,5-dihydroxypentan-3-yl)-2-[(6-hydroxybenzo[c][2,1]benzoxaphosphinin-6-ium-6-yl)methyl]propanedioic acid?
The InChIKey is MTNUDSIFTSJNBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27O8P/c1-2-22(11-13-24,12-14-25)23(20(26)27,21(28)29)15-32(30)19-10-6-4-8-17(19)16-7-3-5-9-18(16)31-32/h3-10,24-25,30H,2,11-15H2,1H3,(H-,26,27,28,29)/p+1.
What are the key properties of 2-(3-ethyl-1,5-dihydroxypentan-3-yl)-2-[(6-hydroxybenzo[c][2,1]benzoxaphosphinin-6-ium-6-yl)methyl]propanedioic acid?
2-(3-ethyl-1,5-dihydroxypentan-3-yl)-2-[(6-hydroxybenzo[c][2,1]benzoxaphosphinin-6-ium-6-yl)methyl]propanedioic acid has a molecular weight of 463.44 g/mol, XLogP of 2.53, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,5-dihydroxypentan-3-yl)-2-[(6-hydroxybenzo[c][2,1]benzoxaphosphinin-6-ium-6-yl)methyl]propanedioic acid is sourced from PubChem (CID 68718703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).