CID 90294374

C6H9BO4 — CID 90294374

IUPAC—
SMILES[B][C@@H]1O[C@@H]2COCOC2[C@@H]1O
InChIInChI=1S/C6H9BO4/c7-6-4(8)5-3(11-6)1-9-2-10-5/h3-6,8H,1-2H2/t3-,4+,5?,6-/m1/s1
InChIKeyJIOYGKOTVJVYBL-WGDKFINWSA-N
MW155.95 g/mol
LogP-1.39
Rot. Bonds

About CID 90294374

CID 90294374 (PubChem CID 90294374) has the molecular formula C6H9BO4 and a molecular weight of 155.95 g/mol.

Molecular Properties

Compound NameCID 90294374
PubChem CID90294374
Molecular FormulaC6H9BO4
Molecular Weight155.95 g/mol
Exact Mass156.06
IUPAC Name—
SMILES[B][C@@H]1O[C@@H]2COCOC2[C@@H]1O
InChIInChI=1S/C6H9BO4/c7-6-4(8)5-3(11-6)1-9-2-10-5/h3-6,8H,1-2H2/t3-,4+,5?,6-/m1/s1
InChIKeyJIOYGKOTVJVYBL-WGDKFINWSA-N
XLogP-1.39
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.95
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
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 90294374?
The IUPAC name of CID 90294374 (CID 90294374) is not available.
What is the SMILES notation for CID 90294374?
The canonical SMILES for CID 90294374 is [B][C@@H]1O[C@@H]2COCOC2[C@@H]1O.
What is the InChIKey of CID 90294374?
The InChIKey is JIOYGKOTVJVYBL-WGDKFINWSA-N. The full InChI is InChI=1S/C6H9BO4/c7-6-4(8)5-3(11-6)1-9-2-10-5/h3-6,8H,1-2H2/t3-,4+,5?,6-/m1/s1.
What are the key properties of CID 90294374?
CID 90294374 has a molecular weight of 155.95 g/mol, XLogP of -1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90294374 is sourced from PubChem (CID 90294374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).