CID 89321866

C13H23B2NO4 — CID 89321866

IUPAC—
SMILES[B][C@H]1C[C@@H](CN(C)OC[C@H]2O[C@@H]([B])C[C@H]2C)[C@@H](CO)O1
InChIInChI=1S/C13H23B2NO4/c1-8-3-12(14)20-11(8)7-18-16(2)5-9-4-13(15)19-10(9)6-17/h8-13,17H,3-7H2,1-2H3/t8-,9+,10-,11-,12-,13-/m1/s1
InChIKeyWCDWEIUYFKAVCH-LREJFELKSA-N
MW278.95 g/mol
LogP-0.34
Rot. Bonds6

About CID 89321866

CID 89321866 (PubChem CID 89321866) has the molecular formula C13H23B2NO4 and a molecular weight of 278.95 g/mol.

Molecular Properties

Compound NameCID 89321866
PubChem CID89321866
Molecular FormulaC13H23B2NO4
Molecular Weight278.95 g/mol
Exact Mass279.18
IUPAC Name—
SMILES[B][C@H]1C[C@@H](CN(C)OC[C@H]2O[C@@H]([B])C[C@H]2C)[C@@H](CO)O1
InChIInChI=1S/C13H23B2NO4/c1-8-3-12(14)20-11(8)7-18-16(2)5-9-4-13(15)19-10(9)6-17/h8-13,17H,3-7H2,1-2H3/t8-,9+,10-,11-,12-,13-/m1/s1
InChIKeyWCDWEIUYFKAVCH-LREJFELKSA-N
XLogP-0.34
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.95
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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6-(hydroxymethyl)-5-methyloxan-3-ol
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Frequently Asked Questions

What is the IUPAC name of CID 89321866?
The IUPAC name of CID 89321866 (CID 89321866) is not available.
What is the SMILES notation for CID 89321866?
The canonical SMILES for CID 89321866 is [B][C@H]1C[C@@H](CN(C)OC[C@H]2O[C@@H]([B])C[C@H]2C)[C@@H](CO)O1.
What is the InChIKey of CID 89321866?
The InChIKey is WCDWEIUYFKAVCH-LREJFELKSA-N. The full InChI is InChI=1S/C13H23B2NO4/c1-8-3-12(14)20-11(8)7-18-16(2)5-9-4-13(15)19-10(9)6-17/h8-13,17H,3-7H2,1-2H3/t8-,9+,10-,11-,12-,13-/m1/s1.
What are the key properties of CID 89321866?
CID 89321866 has a molecular weight of 278.95 g/mol, XLogP of -0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89321866 is sourced from PubChem (CID 89321866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).