CID 88900507

C7H11BO4 — CID 88900507

IUPAC—
SMILES[B][C@@H]1O[C@@]2(CO)COC1C2OC
InChIInChI=1S/C7H11BO4/c1-10-5-4-6(8)12-7(5,2-9)3-11-4/h4-6,9H,2-3H2,1H3/t4?,5?,6-,7+/m1/s1
InChIKeySJJHWVOOWQCTHZ-KBGZMJGOSA-N
MW169.97 g/mol
LogP-1.34
Rot. Bonds2

About CID 88900507

CID 88900507 (PubChem CID 88900507) has the molecular formula C7H11BO4 and a molecular weight of 169.97 g/mol.

Molecular Properties

Compound NameCID 88900507
PubChem CID88900507
Molecular FormulaC7H11BO4
Molecular Weight169.97 g/mol
Exact Mass170.08
IUPAC Name—
SMILES[B][C@@H]1O[C@@]2(CO)COC1C2OC
InChIInChI=1S/C7H11BO4/c1-10-5-4-6(8)12-7(5,2-9)3-11-4/h4-6,9H,2-3H2,1H3/t4?,5?,6-,7+/m1/s1
InChIKeySJJHWVOOWQCTHZ-KBGZMJGOSA-N
XLogP-1.34
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.97
LogP ≤ 5-1.34
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 88900507?
The IUPAC name of CID 88900507 (CID 88900507) is not available.
What is the SMILES notation for CID 88900507?
The canonical SMILES for CID 88900507 is [B][C@@H]1O[C@@]2(CO)COC1C2OC.
What is the InChIKey of CID 88900507?
The InChIKey is SJJHWVOOWQCTHZ-KBGZMJGOSA-N. The full InChI is InChI=1S/C7H11BO4/c1-10-5-4-6(8)12-7(5,2-9)3-11-4/h4-6,9H,2-3H2,1H3/t4?,5?,6-,7+/m1/s1.
What are the key properties of CID 88900507?
CID 88900507 has a molecular weight of 169.97 g/mol, XLogP of -1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88900507 is sourced from PubChem (CID 88900507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).