CID 58620290

C8H13BO4 — CID 58620290

IUPAC—
SMILES[B][C@@H]1O[C@@]2(CO)CCCOC1[C@H]2O
InChIInChI=1S/C8H13BO4/c9-7-5-6(11)8(4-10,13-7)2-1-3-12-5/h5-7,10-11H,1-4H2/t5?,6-,7-,8-/m1/s1
InChIKeyOLLVRCFLPGUDHY-UIYHXYAWSA-N
MW184.00 g/mol
LogP-1.22
Rot. Bonds1

About CID 58620290

CID 58620290 (PubChem CID 58620290) has the molecular formula C8H13BO4 and a molecular weight of 184.00 g/mol.

Molecular Properties

Compound NameCID 58620290
PubChem CID58620290
Molecular FormulaC8H13BO4
Molecular Weight184.00 g/mol
Exact Mass184.09
IUPAC Name—
SMILES[B][C@@H]1O[C@@]2(CO)CCCOC1[C@H]2O
InChIInChI=1S/C8H13BO4/c9-7-5-6(11)8(4-10,13-7)2-1-3-12-5/h5-7,10-11H,1-4H2/t5?,6-,7-,8-/m1/s1
InChIKeyOLLVRCFLPGUDHY-UIYHXYAWSA-N
XLogP-1.22
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.00
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 58620290 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 58620290?
The IUPAC name of CID 58620290 (CID 58620290) is not available.
What is the SMILES notation for CID 58620290?
The canonical SMILES for CID 58620290 is [B][C@@H]1O[C@@]2(CO)CCCOC1[C@H]2O.
What is the InChIKey of CID 58620290?
The InChIKey is OLLVRCFLPGUDHY-UIYHXYAWSA-N. The full InChI is InChI=1S/C8H13BO4/c9-7-5-6(11)8(4-10,13-7)2-1-3-12-5/h5-7,10-11H,1-4H2/t5?,6-,7-,8-/m1/s1.
What are the key properties of CID 58620290?
CID 58620290 has a molecular weight of 184.00 g/mol, XLogP of -1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58620290 is sourced from PubChem (CID 58620290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).