CID 58800912

C8H13BO4 — CID 58800912

IUPAC—
SMILES[B][C@H]1O[C@]2(COC)CO[C@H]1[C@H]2OC
InChIInChI=1S/C8H13BO4/c1-10-3-8-4-12-5(6(8)11-2)7(9)13-8/h5-7H,3-4H2,1-2H3/t5-,6+,7-,8+/m0/s1
InChIKeyPDHXUPLCLWBKTJ-FKSUSPILSA-N
MW184.00 g/mol
LogP-0.69
Rot. Bonds3

About CID 58800912

CID 58800912 (PubChem CID 58800912) has the molecular formula C8H13BO4 and a molecular weight of 184.00 g/mol.

Molecular Properties

Compound NameCID 58800912
PubChem CID58800912
Molecular FormulaC8H13BO4
Molecular Weight184.00 g/mol
Exact Mass184.09
IUPAC Name—
SMILES[B][C@H]1O[C@]2(COC)CO[C@H]1[C@H]2OC
InChIInChI=1S/C8H13BO4/c1-10-3-8-4-12-5(6(8)11-2)7(9)13-8/h5-7H,3-4H2,1-2H3/t5-,6+,7-,8+/m0/s1
InChIKeyPDHXUPLCLWBKTJ-FKSUSPILSA-N
XLogP-0.69
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.00
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58800912?
The IUPAC name of CID 58800912 (CID 58800912) is not available.
What is the SMILES notation for CID 58800912?
The canonical SMILES for CID 58800912 is [B][C@H]1O[C@]2(COC)CO[C@H]1[C@H]2OC.
What is the InChIKey of CID 58800912?
The InChIKey is PDHXUPLCLWBKTJ-FKSUSPILSA-N. The full InChI is InChI=1S/C8H13BO4/c1-10-3-8-4-12-5(6(8)11-2)7(9)13-8/h5-7H,3-4H2,1-2H3/t5-,6+,7-,8+/m0/s1.
What are the key properties of CID 58800912?
CID 58800912 has a molecular weight of 184.00 g/mol, XLogP of -0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58800912 is sourced from PubChem (CID 58800912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).