2-[[2-[carboxymethyl(hydroxy)phosphoryl]oxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid

C10H18O10P2 — CID 159109460

IUPAC2-[[2-[carboxymethyl(hydroxy)phosphoryl]oxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid
SMILESO=C(O)CP(=O)(O)OC1CCCCC1OP(=O)(O)CC(=O)O
InChIInChI=1S/C10H18O10P2/c11-9(12)5-21(15,16)19-7-3-1-2-4-8(7)20-22(17,18)6-10(13)14/h7-8H,1-6H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyISWFMNPUCCPMNN-UHFFFAOYSA-N
MW360.19 g/mol
LogP0.87
Rot. Bonds8

About 2-[[2-[carboxymethyl(hydroxy)phosphoryl]oxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid

2-[[2-[carboxymethyl(hydroxy)phosphoryl]oxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid (PubChem CID 159109460) has the molecular formula C10H18O10P2 and a molecular weight of 360.19 g/mol. Its IUPAC name is 2-[[2-[carboxymethyl(hydroxy)phosphoryl]oxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid.

Molecular Properties

Compound Name2-[[2-[carboxymethyl(hydroxy)phosphoryl]oxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid
PubChem CID159109460
Molecular FormulaC10H18O10P2
Molecular Weight360.19 g/mol
Exact Mass360.04
IUPAC Name2-[[2-[carboxymethyl(hydroxy)phosphoryl]oxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid
SMILESO=C(O)CP(=O)(O)OC1CCCCC1OP(=O)(O)CC(=O)O
InChIInChI=1S/C10H18O10P2/c11-9(12)5-21(15,16)19-7-3-1-2-4-8(7)20-22(17,18)6-10(13)14/h7-8H,1-6H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyISWFMNPUCCPMNN-UHFFFAOYSA-N
XLogP0.87
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[carboxymethyl(hydroxy)phosphoryl]oxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid?
The IUPAC name of 2-[[2-[carboxymethyl(hydroxy)phosphoryl]oxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid (CID 159109460) is 2-[[2-[carboxymethyl(hydroxy)phosphoryl]oxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid.
What is the SMILES notation for 2-[[2-[carboxymethyl(hydroxy)phosphoryl]oxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid?
The canonical SMILES for 2-[[2-[carboxymethyl(hydroxy)phosphoryl]oxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid is O=C(O)CP(=O)(O)OC1CCCCC1OP(=O)(O)CC(=O)O.
What is the InChIKey of 2-[[2-[carboxymethyl(hydroxy)phosphoryl]oxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid?
The InChIKey is ISWFMNPUCCPMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O10P2/c11-9(12)5-21(15,16)19-7-3-1-2-4-8(7)20-22(17,18)6-10(13)14/h7-8H,1-6H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[[2-[carboxymethyl(hydroxy)phosphoryl]oxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid?
2-[[2-[carboxymethyl(hydroxy)phosphoryl]oxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid has a molecular weight of 360.19 g/mol, XLogP of 0.87, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[carboxymethyl(hydroxy)phosphoryl]oxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid is sourced from PubChem (CID 159109460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).