CID 174134949

C8H14BO5P — CID 174134949

IUPAC—
SMILES[B][C@@H]1O[C@H](/C=C\P(=O)(O)O)C[C@@]1(C)OC
InChIInChI=1S/C8H14BO5P/c1-8(13-2)5-6(14-7(8)9)3-4-15(10,11)12/h3-4,6-7H,5H2,1-2H3,(H2,10,11,12)/b4-3-/t6-,7-,8-/m1/s1
InChIKeyJLMUFDBHOBXWNB-PEKDLXACSA-N
MW231.98 g/mol
LogP0.37
Rot. Bonds3

About CID 174134949

CID 174134949 (PubChem CID 174134949) has the molecular formula C8H14BO5P and a molecular weight of 231.98 g/mol.

Molecular Properties

Compound NameCID 174134949
PubChem CID174134949
Molecular FormulaC8H14BO5P
Molecular Weight231.98 g/mol
Exact Mass232.07
IUPAC Name—
SMILES[B][C@@H]1O[C@H](/C=C\P(=O)(O)O)C[C@@]1(C)OC
InChIInChI=1S/C8H14BO5P/c1-8(13-2)5-6(14-7(8)9)3-4-15(10,11)12/h3-4,6-7H,5H2,1-2H3,(H2,10,11,12)/b4-3-/t6-,7-,8-/m1/s1
InChIKeyJLMUFDBHOBXWNB-PEKDLXACSA-N
XLogP0.37
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.98
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 174134949?
The IUPAC name of CID 174134949 (CID 174134949) is not available.
What is the SMILES notation for CID 174134949?
The canonical SMILES for CID 174134949 is [B][C@@H]1O[C@H](/C=C\P(=O)(O)O)C[C@@]1(C)OC.
What is the InChIKey of CID 174134949?
The InChIKey is JLMUFDBHOBXWNB-PEKDLXACSA-N. The full InChI is InChI=1S/C8H14BO5P/c1-8(13-2)5-6(14-7(8)9)3-4-15(10,11)12/h3-4,6-7H,5H2,1-2H3,(H2,10,11,12)/b4-3-/t6-,7-,8-/m1/s1.
What are the key properties of CID 174134949?
CID 174134949 has a molecular weight of 231.98 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174134949 is sourced from PubChem (CID 174134949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).