CID 126963567

C6H6Ca6Mg6O24P6 — CID 126963567

IUPAC—
SMILESO=P([O-])([O-])OC1C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C1OP(=O)([O-])[O-].[Ca].[Ca].[Ca].[Ca].[Ca].[Ca].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2]
InChIInChI=1S/C6H18O24P6.6Ca.6Mg/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;;;;;;;/q;;;;;;;6*+2/p-12
InChIKeyBBOWXOXQJMNGHR-UHFFFAOYSA-B
MW1034.23 g/mol
LogP-15.29
Rot. Bonds12

About CID 126963567

CID 126963567 (PubChem CID 126963567) has the molecular formula C6H6Ca6Mg6O24P6 and a molecular weight of 1034.23 g/mol.

Molecular Properties

Compound NameCID 126963567
PubChem CID126963567
Molecular FormulaC6H6Ca6Mg6O24P6
Molecular Weight1034.23 g/mol
Exact Mass1031.45
IUPAC Name—
SMILESO=P([O-])([O-])OC1C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C1OP(=O)([O-])[O-].[Ca].[Ca].[Ca].[Ca].[Ca].[Ca].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2]
InChIInChI=1S/C6H18O24P6.6Ca.6Mg/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;;;;;;;/q;;;;;;;6*+2/p-12
InChIKeyBBOWXOXQJMNGHR-UHFFFAOYSA-B
XLogP-15.29
TPSA434.52 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.23
LogP ≤ 5-15.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

dodecasodium;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate;hydrate
CID 56845531
hexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate
CID 3048317
dimagnesium;tetrapotassium;[(1S,2R,3S,4S,5R,6R)-2,3,4-triphosphonatooxy-5,6-diphosphonooxycyclohexyl] phosphate
CID 18640740
octasodium;[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
CID 101193236
nonasodium;[2,3,4-tris[[hydroxy(oxido)phosphoryl]oxy]-5,6-diphosphonatooxycyclohexyl] phosphate
CID 23609
copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate
CID 154586091
[2-[(2,3,4,5,6-pentaphosphonatooxycyclohexyl)oxymethoxy]-3,4,5,6-tetraphosphonatooxycyclohexyl] phosphate
CID 162477310
dipotassium;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate
CID 22838972
[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate
CID 25203530
calcium;azane;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate
CID 173169701
[(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 59824613
octalithium;[(1S,3S,4R,6S)-2,5-dihydroxy-3,4,6-triphosphonatooxycyclohexyl] phosphate
CID 18635272

Frequently Asked Questions

What is the IUPAC name of CID 126963567?
The IUPAC name of CID 126963567 (CID 126963567) is not available.
What is the SMILES notation for CID 126963567?
The canonical SMILES for CID 126963567 is O=P([O-])([O-])OC1C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C1OP(=O)([O-])[O-].[Ca].[Ca].[Ca].[Ca].[Ca].[Ca].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].
What is the InChIKey of CID 126963567?
The InChIKey is BBOWXOXQJMNGHR-UHFFFAOYSA-B. The full InChI is InChI=1S/C6H18O24P6.6Ca.6Mg/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;;;;;;;/q;;;;;;;6*+2/p-12.
What are the key properties of CID 126963567?
CID 126963567 has a molecular weight of 1034.23 g/mol, XLogP of -15.29, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 126963567 is sourced from PubChem (CID 126963567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).