CID 166590049

C6H12BO6P — CID 166590049

IUPAC—
SMILES[B][C@H]1C[C@@H](OP(=O)(O)O)[C@@H](COC)O1
InChIInChI=1S/C6H12BO6P/c1-11-3-5-4(2-6(7)12-5)13-14(8,9)10/h4-6H,2-3H2,1H3,(H2,8,9,10)/t4-,5-,6-/m1/s1
InChIKeyNRIXETYFPBODKG-HSUXUTPPSA-N
MW221.94 g/mol
LogP-0.61
Rot. Bonds4

About CID 166590049

CID 166590049 (PubChem CID 166590049) has the molecular formula C6H12BO6P and a molecular weight of 221.94 g/mol.

Molecular Properties

Compound NameCID 166590049
PubChem CID166590049
Molecular FormulaC6H12BO6P
Molecular Weight221.94 g/mol
Exact Mass222.05
IUPAC Name—
SMILES[B][C@H]1C[C@@H](OP(=O)(O)O)[C@@H](COC)O1
InChIInChI=1S/C6H12BO6P/c1-11-3-5-4(2-6(7)12-5)13-14(8,9)10/h4-6H,2-3H2,1H3,(H2,8,9,10)/t4-,5-,6-/m1/s1
InChIKeyNRIXETYFPBODKG-HSUXUTPPSA-N
XLogP-0.61
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.94
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 166590049?
The IUPAC name of CID 166590049 (CID 166590049) is not available.
What is the SMILES notation for CID 166590049?
The canonical SMILES for CID 166590049 is [B][C@H]1C[C@@H](OP(=O)(O)O)[C@@H](COC)O1.
What is the InChIKey of CID 166590049?
The InChIKey is NRIXETYFPBODKG-HSUXUTPPSA-N. The full InChI is InChI=1S/C6H12BO6P/c1-11-3-5-4(2-6(7)12-5)13-14(8,9)10/h4-6H,2-3H2,1H3,(H2,8,9,10)/t4-,5-,6-/m1/s1.
What are the key properties of CID 166590049?
CID 166590049 has a molecular weight of 221.94 g/mol, XLogP of -0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166590049 is sourced from PubChem (CID 166590049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).