CID 58581223

C9H18BO5P — CID 58581223

IUPAC—
SMILES[B][C@@H]1O[C@H](COC)C(OP(C)(=O)O)[C@@H]1CC
InChIInChI=1S/C9H18BO5P/c1-4-6-8(15-16(3,11)12)7(5-13-2)14-9(6)10/h6-9H,4-5H2,1-3H3,(H,11,12)/t6-,7+,8?,9+/m0/s1
InChIKeyAJSGJSZGOGUPOD-QRDCSKFFSA-N
MW248.02 g/mol
LogP0.75
Rot. Bonds5

About CID 58581223

CID 58581223 (PubChem CID 58581223) has the molecular formula C9H18BO5P and a molecular weight of 248.02 g/mol.

Molecular Properties

Compound NameCID 58581223
PubChem CID58581223
Molecular FormulaC9H18BO5P
Molecular Weight248.02 g/mol
Exact Mass248.10
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC)C(OP(C)(=O)O)[C@@H]1CC
InChIInChI=1S/C9H18BO5P/c1-4-6-8(15-16(3,11)12)7(5-13-2)14-9(6)10/h6-9H,4-5H2,1-3H3,(H,11,12)/t6-,7+,8?,9+/m0/s1
InChIKeyAJSGJSZGOGUPOD-QRDCSKFFSA-N
XLogP0.75
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.02
LogP ≤ 50.75
H-Bond Donors ≤ 51
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 58581223?
The IUPAC name of CID 58581223 (CID 58581223) is not available.
What is the SMILES notation for CID 58581223?
The canonical SMILES for CID 58581223 is [B][C@@H]1O[C@H](COC)C(OP(C)(=O)O)[C@@H]1CC.
What is the InChIKey of CID 58581223?
The InChIKey is AJSGJSZGOGUPOD-QRDCSKFFSA-N. The full InChI is InChI=1S/C9H18BO5P/c1-4-6-8(15-16(3,11)12)7(5-13-2)14-9(6)10/h6-9H,4-5H2,1-3H3,(H,11,12)/t6-,7+,8?,9+/m0/s1.
What are the key properties of CID 58581223?
CID 58581223 has a molecular weight of 248.02 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58581223 is sourced from PubChem (CID 58581223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).